Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure

Virtue, Austin; Zhou, Xiuquan; Wilfong, Brandon; Lynn, Jeffrey W.; Taddei, Keith M.; Zavalij, Peter; Wang, Limin; Rodriguez, Efrain E.

doi:10.1103/PhysRevMaterials.3.044411

Title: Magnetic order effects on the electronic structure of $K M {MnS}_{2} (M = Cu, Li)$ with the ${ThCr}_{2} {Si}_{2}$ -type structure

Abstract

We study the relationship between antiferromagnetic order and the electronic properties of KCuMnS₂ with the ThCr₂Si₂-type structure. We propose two magnetic structures for KCuMnS₂ with the ThCr₂Si₂-type structure. Powder samples of KCuMnS₂ and KLiMnS₂ were prepared for structural studies and magnetization measurements. In both compounds, the Mn²⁺ site is alloyed by either Cu⁺ or Li⁺. We also prepared single crystals of KCuMnS₂ for x-ray and neutron-diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron-diffraction studies reveal that KCuMnS₂ exhibits long-range magnetic ordering with a Néel temperature near 160 K and a moment of 0.92(2) μ_B/Mn²⁺ at 6 K. In contrast, KLiMnS₂ never exhibits long-range magnetic ordering down to 3.5 K. Here, both sulfides never display a crystallographic phase transition from our temperature-dependent x-ray and neutron-diffraction studies. We discuss the magnetic phases in detail and how they relate to isostructural phases such as iron-based superconductors and related chalcogenides. Electrical resistance measurements indicate that while KCuMnS₂ is semiconducting, there is an anomaly around the Néel temperature, which indicates that long-range magnetism influences its electronic structure.

Authors:

Virtue, Austin ^[1]; Zhou, Xiuquan ^[1]; Wilfong, Brandon ^[1]; Lynn, Jeffrey W. ^[2];

^[3]; Zavalij, Peter ^[1]; Wang, Limin ^[1]; Rodriguez, Efrain E. ^[1]

Univ. of Maryland, College Park, MD (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Apr 30 00:00:00 EDT 2019

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1559589

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Virtue, Austin, Zhou, Xiuquan, Wilfong, Brandon, Lynn, Jeffrey W., Taddei, Keith M., Zavalij, Peter, Wang, Limin, and Rodriguez, Efrain E. Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.044411.

Copy to clipboard


                    Virtue, Austin, Zhou, Xiuquan, Wilfong, Brandon, Lynn, Jeffrey W., Taddei, Keith M., Zavalij, Peter, Wang, Limin, & Rodriguez, Efrain E. Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.044411

Copy to clipboard


                    Virtue, Austin, Zhou, Xiuquan, Wilfong, Brandon, Lynn, Jeffrey W., Taddei, Keith M., Zavalij, Peter, Wang, Limin, and Rodriguez, Efrain E. Tue .  
"Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.044411.  https://www.osti.gov/servlets/purl/1559589.

Copy to clipboard


                    
@article{osti_1559589,

  title        = {Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure},

  author       = {Virtue, Austin and Zhou, Xiuquan and Wilfong, Brandon and Lynn, Jeffrey W. and Taddei, Keith M. and Zavalij, Peter and Wang, Limin and Rodriguez, Efrain E.},

  abstractNote = {We study the relationship between antiferromagnetic order and the electronic properties of KCuMnS2 with the ThCr2Si2-type structure. We propose two magnetic structures for KCuMnS2 with the ThCr2Si2-type structure. Powder samples of KCuMnS2 and KLiMnS2 were prepared for structural studies and magnetization measurements. In both compounds, the Mn2+ site is alloyed by either Cu+ or Li+. We also prepared single crystals of KCuMnS2 for x-ray and neutron-diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron-diffraction studies reveal that KCuMnS2 exhibits long-range magnetic ordering with a Néel temperature near 160 K and a moment of 0.92(2) μB/Mn2+ at 6 K. In contrast, KLiMnS2 never exhibits long-range magnetic ordering down to 3.5 K. Here, both sulfides never display a crystallographic phase transition from our temperature-dependent x-ray and neutron-diffraction studies. We discuss the magnetic phases in detail and how they relate to isostructural phases such as iron-based superconductors and related chalcogenides. Electrical resistance measurements indicate that while KCuMnS2 is semiconducting, there is an anomaly around the Néel temperature, which indicates that long-range magnetism influences its electronic structure.},

  doi          = {10.1103/PhysRevMaterials.3.044411},

  journal      = {Physical Review Materials},

  number       = 4,

  volume       = 3,

  place        = {United States},

  year         = {Tue Apr 30 00:00:00 EDT 2019},

  month        = {Tue Apr 30 00:00:00 EDT 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1103/PhysRevMaterials.3.044411

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 3 works

Citation information provided by
Web of Science

Figures / Tables:

FIG. 1: Chemical and plausible magnetic structure of KCuMnS₂ from neutron powder diffraction. (a) Atomic structure with equal occupancy of Cu/Mn sites (blue and magenta) forming two-dimensional sulfide (yellow) tetrahedral layers separated by potassium (purple) cations. b) A proposed antiferromagnetic pinwheel magnetic structure of KCuMnS₂, showing only the magnetic Cu/Mnmore »

All figures and tables (10 total)

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Effective ionic radii in oxides and fluorides
journal, May 1969

Shannon, R. D.; Prewitt, C. T.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
DOI: 10.1107/S0567740869003220

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Strong magnetic correlations to 900 K in single crystals of the trigonal antiferromagnetic insulators ${SrMn}_{2} {As}_{2}$ and ${CaMn}_{2} {As}_{2}$
journal, September 2016

Sangeetha, N. S.; Pandey, Abhishek; Benson, Zackery A.
Physical Review B, Vol. 94, Issue 9
DOI: 10.1103/PhysRevB.94.094417

Metastable Layered Cobalt Chalcogenides from Topochemical Deintercalation
journal, December 2016

Zhou, Xiuquan; Wilfong, Brandon; Vivanco, Hector
Journal of the American Chemical Society, Vol. 138, Issue 50
DOI: 10.1021/jacs.6b10229

Physical properties of quaternary mixed transition metal sulfides: ACuFeS2 (A = K, Rb, Cs)
journal, December 1996

Oledzka, M.; Ramanujachary, K. V.; Greenblatt, M.
Materials Research Bulletin, Vol. 31, Issue 12
DOI: 10.1016/S0025-5408(96)00152-3

New Low-Dimensional Quaternary Sulfides NaCuMS ₂ (M = Mn, Fe, Co, and Zn) with the CaAl ₂ Si ₂ -Type Structure: Synthesis and Properties
journal, January 1998

Oledzka, M.; Ramanujachary, K. V.; Greenblatt, M.
Chemistry of Materials, Vol. 10, Issue 1
DOI: 10.1021/cm9704793

Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2
journal, May 2009

Kimber, Simon A. J.; Kreyssig, Andreas; Zhang, Yu-Zhong
Nature Materials, Vol. 8, Issue 6
DOI: 10.1038/nmat2443

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Structure Evolution and Spin-Glass Transition of Layered Compounds ALiFeSe ₂ (A = Na, K, Rb)
journal, October 2017

Yuan, Duanduan; Liu, Ning; Li, Kunkun
Inorganic Chemistry, Vol. 56, Issue 21
DOI: 10.1021/acs.inorgchem.7b01937

Weak spin interactions in Mott insulating La $_{2}$ O $_{2}$ Fe $_{2}$ OSe $_{2}$
journal, March 2014

McCabe, E. E.; Stock, C.; Rodriguez, E. E.
Physical Review B, Vol. 89, Issue 10
DOI: 10.1103/PhysRevB.89.100402

A unifying phase diagram with correlation-driven superconductor-to-insulator transition for the $122^{☆}$ series of iron chalcogenides
journal, February 2016

Niu, X. H.; Chen, S. D.; Jiang, J.
Physical Review B, Vol. 93, Issue 5
DOI: 10.1103/PhysRevB.93.054516

Magnetic order in ${BaMn}_{2} {As}_{2}$ from neutron diffraction measurements
journal, September 2009

Singh, Yogesh; Green, M. A.; Huang, Q.
Physical Review B, Vol. 80, Issue 10
DOI: 10.1103/PhysRevB.80.100403

A fundamental parameters approach to X-ray line-profile fitting
journal, April 1992

Cheary, R. W.; Coelho, A.
Journal of Applied Crystallography, Vol. 25, Issue 2
DOI: 10.1107/S0021889891010804

Phase relations in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ and the structure of superconducting K $_{x}$ Fe $_{2}$ Se $_{2}$ via high-resolution synchrotron diffraction
journal, November 2012

Shoemaker, Daniel P.; Chung, Duck Young; Claus, Helmut
Physical Review B, Vol. 86, Issue 18
DOI: 10.1103/PhysRevB.86.184511

Three- to Two-Dimensional Transition of the Electronic Structure in ${CaFe}_{2} {As}_{2}$ : A Parent Compound for an Iron Arsenic High-Temperature Superconductor
journal, April 2009

Liu, Chang; Kondo, Takeshi; Ni, Ni
Physical Review Letters, Vol. 102, Issue 16
DOI: 10.1103/PhysRevLett.102.167004

New layered manganese selenide KMnAgSe<SUB>2</SUB>: Structure and properties
journal, August 2014

Lai, Xiaofang; Jin, Shifeng; Chen, Xiao
Materials Express, Vol. 4, Issue 4
DOI: 10.1166/mex.2014.1181

The magnetic ground state of
journal, September 2009

Ratcliff II, W.; Lima Sharma, A. L.; Gomes, A. M.
Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 17
DOI: 10.1016/j.jmmm.2009.03.054

Synthesis and Characterization of New Quaternary Selenides with ThCr2Si2-Type Structure: ACuMnSe2 (A = K, Rb, Cs)
journal, June 1998

Oledzka, M.; Ramanujachary, K. V.; Greenblatt, M.
Materials Research Bulletin, Vol. 33, Issue 6
DOI: 10.1016/S0025-5408(98)00066-X

Superconductivity, magnetism and crystal chemistry of Ba1−xKxFe2As2
journal, May 2009

Johrendt, Dirk; Pöttgen, Rainer
Physica C: Superconductivity, Vol. 469, Issue 9-12
DOI: 10.1016/j.physc.2009.03.018

Alkalimanganselenide und -telluride A2Mn3X4 - Synthese, Kristall- und Spinstruktur
journal, February 1996

Bronger, W.; Hardtdegen, H.; Kanert, M.
Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 622, Issue 2
DOI: 10.1002/zaac.19966220218

Iron based superconductors: Pnictides versus chalcogenides
journal, October 2012

Sadovskii, M. V.; Kuchinskii, E. Z.; Nekrasov, I. A.
Journal of Magnetism and Magnetic Materials, Vol. 324, Issue 21
DOI: 10.1016/j.jmmm.2012.02.071

Structural and magnetic phase diagram of CeFeAsO1− xFx and its relation to high-temperature superconductivity
journal, October 2008

Zhao, Jun; Huang, Q.; de la Cruz, Clarina
Nature Materials, Vol. 7, Issue 12
DOI: 10.1038/nmat2315

Magnetic ordering in metallic TlCo2−xNixS2 (0 ⪕ x ⪕ 2.0) with the ThCr2Si2 structure
journal, July 1989

Huan, Guohe; Greenblatt, Martha; Ramanujachary, K. V.
Solid State Communications, Vol. 71, Issue 3
DOI: 10.1016/0038-1098(89)90406-7

Making and Breaking Bonds in the Solid State: The ThCr ₂ Si ₂ Structure
journal, September 1985

Hoffmann, Roald; Zheng, Chong
The Journal of Physical Chemistry, Vol. 89, Issue 20
DOI: 10.1021/j100266a007

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

${CaMn}_{2} {Sb}_{2}$ : Spin waves on a frustrated antiferromagnetic honeycomb lattice
journal, May 2015

McNally, D. E.; Simonson, J. W.; Kistner-Morris, J. J.
Physical Review B, Vol. 91, Issue 18
DOI: 10.1103/PhysRevB.91.180407

High-temperature superconductivity in iron-based materials
journal, August 2010

Paglione, Johnpierre; Greene, Richard L.
Nature Physics, Vol. 6, Issue 9
DOI: 10.1038/nphys1759

Double-Focusing Thermal Triple-Axis Spectrometer at the NCNR
journal, January 2012

Lynn, J. W.; Chen, Y.; Chang, S.
Journal of Research of the National Institute of Standards and Technology, Vol. 117
DOI: 10.6028/jres.117.002

Magnetic Structures of the Polymorphic Forms of Manganous Sulfide
journal, November 1956

Corliss, Lester; Elliott, Norman; Hastings, Julius
Physical Review, Vol. 104, Issue 4
DOI: 10.1103/PhysRev.104.924

ISODISPLACE : a web-based tool for exploring structural distortions
journal, July 2006

Campbell, Branton J.; Stokes, Harold T.; Tanner, David E.
Journal of Applied Crystallography, Vol. 39, Issue 4
DOI: 10.1107/S0021889806014075

Antiferromagnetic Structures of Mn $S_{2}$ , Mn ${Se}_{2}$ , and Mn ${Te}_{2}$
journal, July 1959

Hastings, J. M.; Elliott, N.; Corliss, L. M.
Physical Review, Vol. 115, Issue 1
DOI: 10.1103/PhysRev.115.13

Magnetic properties in layered $A$ Co $_{2}$ Se $_{2}$ ( $A$ $=$ K, Rb, Cs) with the ThCr $_{2}$ Si $_{2}$ -type structure
journal, August 2013

Yang, Jinhu; Chen, Bin; Wang, Hangdong
Physical Review B, Vol. 88, Issue 6
DOI: 10.1103/PhysRevB.88.064406

Synthesis and Characterization of Quaternary Sulfides with ThCr2Si2-Type Structure: KCo2−xCuxS2(0.5 ≤x≤ 1.5) andACoCuS2(A= K, Rb, Cs)
journal, December 1996

Oledzka, M.; Lee, J. -G.; Ramanujachary, K. V.
Journal of Solid State Chemistry, Vol. 127, Issue 2
DOI: 10.1006/jssc.1996.0371

Magnetic, transport, and thermal properties of single crystals of the layered arsenide ${BaMn}_{2} {As}_{2}$
journal, March 2009

Singh, Yogesh; Ellern, A.; Johnston, D. C.
Physical Review B, Vol. 79, Issue 9
DOI: 10.1103/PhysRevB.79.094519

Phase Separation and Suppression of the Structural and Magnetic Transitions in Superconducting Doped Iron Tellurides, Fe _{1+ x} Te _{1− y} S _y
journal, September 2010

Zajdel, Pawel; Hsieh, Ping-Yen; Rodriguez, Efrain E.
Journal of the American Chemical Society, Vol. 132, Issue 37
DOI: 10.1021/ja105279p

Magnetic-crystallographic phase diagram of the superconducting parent compound Fe $_{1 + x}$ Te
journal, August 2011

Rodriguez, E. E.; Stock, C.; Zajdel, P.
Physical Review B, Vol. 84, Issue 6
DOI: 10.1103/PhysRevB.84.064403

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

How Chemistry and Physics Meet in the Solid State
journal, September 1987

Hoffmann, Roald
Angewandte Chemie International Edition in English, Vol. 26, Issue 9
DOI: 10.1002/anie.198708461

Interstitial iron tuning of the spin fluctuations in the nonsuperconducting parent phase ${Fe}_{1 + x} Te$
journal, July 2011

Stock, Chris; Rodriguez, Efrain E.; Green, Mark A.
Physical Review B, Vol. 84, Issue 4
DOI: 10.1103/PhysRevB.84.045124

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Review of Fe Chalcogenides as the Simplest Fe-Based Superconductor
journal, October 2010

Mizuguchi, Yoshikazu; Takano, Yoshihiko
Journal of the Physical Society of Japan, Vol. 79, Issue 10
DOI: 10.1143/JPSJ.79.102001

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 48, Issue 17
DOI: 10.1103/PhysRevB.48.13115

A Test of the Application of Extended Hückel Calculations to the ThCr2Si2 and CaAl2Si2 Structure Types: the Case of SrMn2P2 and BaMn2P2
journal, April 1994

Brock, Stephanie L.; Greedan, J. E.; Kauzlarich, Susan M.
Journal of Solid State Chemistry, Vol. 109, Issue 2
DOI: 10.1006/jssc.1994.1123

Magnetic and electronic properties of ${CaMn}_{2} {Bi}_{2}$ : A possible hybridization gap semiconductor
journal, February 2015

Gibson, Q. D.; Wu, H.; Liang, T.
Physical Review B, Vol. 91, Issue 8
DOI: 10.1103/PhysRevB.91.085128

Theoretical and experimental study of the magnetic structure of ${TlCo}_{2} {Se}_{2}$
journal, July 2004

Lizárraga, Raquel; Ronneteg, Sabina; Berger, Rolf
Physical Review B, Vol. 70, Issue 2
DOI: 10.1103/PhysRevB.70.024407

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2
journal, October 2013

Wu, J. J.; Lin, J. -F.; Wang, X. C.
Proceedings of the National Academy of Sciences, Vol. 110, Issue 43
DOI: 10.1073/pnas.1310286110

Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe _{1+ x} Te
journal, July 2010

Rodriguez, Efrain E.; Zavalij, Peter; Hsieh, Ping-Yen
Journal of the American Chemical Society, Vol. 132, Issue 29
DOI: 10.1021/ja104004t

Crystal structure refinement with SHELXL
journal, January 2015

Sheldrick, George M.
Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8
DOI: 10.1107/S2053229614024218

Noncollinear spin-density-wave antiferromagnetism in FeAs
journal, April 2011

Rodriguez, E. E.; Stock, C.; Krycka, K. L.
Physical Review B, Vol. 83, Issue 13
DOI: 10.1103/PhysRevB.83.134438

Magnetic order in CaMn2Sb2 studied via powder neutron diffraction
journal, November 2009

Bridges, C. A.; Krishnamurthy, V. V.; Poulton, S.
Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 22
DOI: 10.1016/j.jmmm.2009.07.015

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

Magnetic and structural properties near the Lifshitz point in Fe $_{1 + x}$ Te
journal, October 2013

Rodriguez, E. E.; Sokolov, D. A.; Stock, C.
Physical Review B, Vol. 88, Issue 16
DOI: 10.1103/PhysRevB.88.165110

PREPARATION AND PROPERTIES OF LOW-DIMENSIONAL QUATERNARY SULFIDES: ACuMnS2 (A = K, Rb, Cs)
journal, July 1997

Oledzka, M.; Lee, C. L.; Ramanujachary, K. V.
Materials Research Bulletin, Vol. 32, Issue 7
DOI: 10.1016/S0025-5408(97)00060-3

Electronic structure of new iron-based superconductors: From pnictides to chalcogenides and other similar systems
journal, July 2014

Nekrasov, I. A.; Sadovskii, M. V.
JETP Letters, Vol. 99, Issue 10
DOI: 10.1134/S0021364014100075

Electronic, magnetic structures and neutron diffraction in B1 and B3 phases of MnS: a density functional approach
journal, March 2001

Tappero, Rémy; Wolfers, Pierre; Lichanot, Albert
Chemical Physics Letters, Vol. 335, Issue 5-6
DOI: 10.1016/S0009-2614(01)00044-6

Ba _{1- x} Rb _x Fe ₂ As ₂ and Generic Phase Behavior of Hole-doped 122-Type Superconductors : Ba
journal, February 2014

Peschke, Simon; Stürzer, Tobias; Johrendt, Dirk
Zeitschrift für anorganische und allgemeine Chemie, Vol. 640, Issue 5
DOI: 10.1002/zaac.201300668

Zur Kristallchemie einiger Alkalithiomanganate und-zinkate. Mit einer Bemerkung zum ThCr2Si2-Typ
journal, October 1987

Schmitz, D.; Bronger, W.
Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 553, Issue 10
DOI: 10.1002/zaac.19875531030

Superconductivity and Crystal Structures of (Ba _{1− x} K _x )Fe ₂ As ₂ ( x =0-1)
journal, September 2008

Rotter, Marianne; Pangerl, Michael; Tegel, Marcus
Angewandte Chemie International Edition, Vol. 47, Issue 41
DOI: 10.1002/anie.200803641

Heisenberg model analysis on inelastic powder neutron scattering data using parent and K doped BaMn2As2 samples
journal, December 2018

Ramazanoglu, M.; Sapkota, A.; Pandey, A.
Physica B: Condensed Matter, Vol. 551
DOI: 10.1016/j.physb.2017.11.003

Magnetic ordering in TlCo2-xNixSe2 with the ThCr2Si2 structure
journal, September 1989

Newmark, A. R.; Huan, G.; Greenblatt, M.
Solid State Communications, Vol. 71, Issue 11
DOI: 10.1016/0038-1098(89)90584-X

Soft striped magnetic fluctuations competing with superconductivity in ${Fe}_{1 + x} Te$
journal, September 2014

Stock, C.; Rodriguez, E. E.; Sobolev, O.
Physical Review B, Vol. 90, Issue 12
DOI: 10.1103/PhysRevB.90.121113

High-temperature superconductivity in iron pnictides and chalcogenides
journal, March 2016

Si, Qimiao; Yu, Rong; Abrahams, Elihu
Nature Reviews Materials, Vol. 1, Issue 4
DOI: 10.1038/natrevmats.2016.17

Collinear antiferromagnetism in trigonal SrMn ₂ As ₂ revealed by single-crystal neutron diffraction
journal, November 2016

Das, Pinaki; Sangeetha, N. S.; Pandey, Abhishek
Journal of Physics: Condensed Matter, Vol. 29, Issue 3
DOI: 10.1088/0953-8984/29/3/035802

Resistivity and Magnetism of AMn2P2 (A = Sr, Ba): The Effect of Structure Type on Physical Properties
journal, December 1994

Brock, Stephanie L.; Greedan, J. E.; Kauzlarich, Susan M.
Journal of Solid State Chemistry, Vol. 113, Issue 2
DOI: 10.1006/jssc.1994.1375

Magnetic exchange interactions in ${BaMn}_{2} {As}_{2}$ : A case study of the $J_{1}$ - $J_{2}$ - $J_{c}$ Heisenberg model
journal, September 2011

Johnston, D. C.; McQueeney, R. J.; Lake, B.
Physical Review B, Vol. 84, Issue 9
DOI: 10.1103/PhysRevB.84.094445

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010

Johnston, David C.
Advances in Physics, Vol. 59, Issue 6
DOI: 10.1080/00018732.2010.513480

Works referencing / citing this record:

New layered chromium chalcogenides CsLiCrSe 2 , RbLiCrS 2 and CsLiCrS 2 : structures and properties
journal, January 2019

Sun, Xiaoning; Song, Yanpeng; Deng, Jun
Dalton Transactions, Vol. 48, Issue 47
DOI: 10.1039/c9dt03657a

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

Physical properties of the ${Ce}_{2} M Al_{7} {Ge}_{4}$ heavy-fermion compounds $(M = Co, Ir, Ni, Pd)$

Journal Article Ghimire, N. J. ; Cary, S. K. ; Eley, S. ; ... - Physical Review B

Here, we report the synthesis, crystal structure, and characterization by means of single-crystal x-ray diffraction, neutron powder diffraction, and magnetic, thermal, and transport measurements of the new heavy-fermion compounds Ce₂MAl₇Ge₄ (M=Co,Ir,Ni,Pd). These compounds crystallize in a noncentrosymmetric tetragonal space group Pmore »« less
Cited by 8
https://doi.org/10.1103/PhysRevB.93.205141

Full Text Available
Non-Fermi-liquid types of behavior associated with a magnetic quantum critical point in $Sr {({Co}_{1 - x} {Ni}_{x})}_{2} {As}_{2}$ single crystals

Journal Article Sangeetha, N. S. ; Wang, L. -L. ; Smirnov, A. V. ; ... - Physical Review B

The compound SrCo₂As₂ with the body-centered tetragonal ThCr₂Si₂ structure is known to remain paramagnetic down to a temperature T = 0.05 K, but inelastic neutron scattering studies have shown that both ferromagnetic (FM) and antiferromagnetic (AFM) fluctuations occur in single crystals. Thus it is of interest to study how the magnetism evolves on doping SrCo₂As₂. Previous work on polycrystalline samples of Sr (Co_1-x Ni_x)₂ As₂ indicated the development of AFM order for 0 < x ≲ 0.3. Here we studied single crystals of Sr(Co_1-x Ni_x)₂ As₂ for 0 < x ≤ 1 and confirmed the occurrence of AFM order whichmore »« less
Cited by 17
https://doi.org/10.1103/PhysRevB.100.094447

Full Text Available
Correlation between antiferromagnetic and Mott states in spin orbit coupled ${Sr}_{2} Ir O_{4}$ : A study of ${Sr}_{2} {Ir}_{1 - x} M_{x} O_{4}$ ( $M = Fe$ or Co)

Journal Article Hu, Bing ; Zhao, Hengdi ; Zhang, Yu ; ... - Physical Review B

Sr₂IrO₄ is an archetypal spin-orbit-coupled Mott insulator with an antiferromagnetic state below 240 K. Here we report results of our study on single crystals of Sr₂Ir_1–xFe_xO₄ (0 ≤ x < 0.32) and Sr₂Ir_1–xCo_xO₄ (0 ≤ x < 0.22). Fe doping retains the antiferromagnetic state but simultaneously precipitates an emergent metallic state whereas Co doping causes a rapid collapse of both the antiferromagnetic and Mott states, giving rise to a confined metallic state featuring a pronounced linearity of the basal-plane resistivity up to 700 K. The results indicate tetravalent Fe⁴⁺ (3d⁴) ions in the intermediate spin state with S = 1more »« less
https://doi.org/10.1103/physrevb.103.115122

Full Text Available
Anomalous Composition-Induced Crossover in the Magnetic Properties of the Itinerant-Electron Antiferromagnet ${Ca}_{1 - x} {Sr}_{x} {Co}_{2 - y} {As}_{2}$

Journal Article Sangeetha, N. S. ; Smetana, V. ; Mudring, A. -V. ; ... - Physical Review Letters

We report the inference of Ying et al. [Europhys. Lett. 104, 67005 (2013)] of a composition-induced change from c-axis ordered-moment alignment in a collinear A-type antiferromagnetic (AFM) structure at small x to ab-plane alignment in an unknown AFM structure at larger x in Ca_1-xSr_xCo_2-yAs₂ with the body-centered tetragonal ThCr₂Si₂ structure is confirmed. Our major finding is an anomalous magnetic behavior in the crossover region 0.2 ≲ x ≲ 0.3 between these two phases. Also, in this region the magnetic susceptibility vs temperature χ_ab(T) measured with magnetic fields H applied in the ab plane exhibit typical AFM behaviors with cusps atmore »« less
Cited by 12
https://doi.org/10.1103/PhysRevLett.119.257203

Full Text Available
Highly Tunable Magnetic Phases in Transition-Metal Dichalcogenide ${Fe}_{1 / 3 + δ} {NbS}_{2}$

Journal Article Wu, Shan ; Xu, Zhijun ; Haley, Shannon C. ; ... - Physical Review. X

Layered transition-metal dichalcogenides (TMDCs) host a plethora of interesting physical phenomena ranging from charge order to superconductivity. By introducing magnetic ions into 2H-TA₂ (T=Nb, Ta; A=S, Se), the material forms a family of magnetic intercalated TMDCs M_xTA₂ (M=3d transition metal). Recently, Fe_1/3+δNbS₂ has been found to possess intriguing resistance switching and magnetic memory effects coupled to the Néel temperature of TN~45 K [Maniv et al., Nat. Phys. 17, 525 (2021); Sci. Adv. 7, eabd8452 (2021)]. We present comprehensive single crystal neutron diffraction measurements on underintercalated (δ~-0.01), stoichiometric, and overintercalated (δ~0.01) samples. Magnetic defects are usually considered to suppress magnetic correlationsmore »« less
https://doi.org/10.1103/PhysRevX.12.021003

Similar Records

Title: Magnetic order effects on the electronic structure of K M MnS 2 (M=Cu,Li) with the ThCr 2 Si 2 -type structure

Abstract

Citation Formats

Figures / Tables:

Effective ionic radii in oxides and fluorides journal, May 1969

Generalized Gradient Approximation Made Simple journal, October 1996

Strong magnetic correlations to 900 K in single crystals of the trigonal antiferromagnetic insulators SrMn 2 As 2 and CaMn 2 As 2 journal, September 2016

Metastable Layered Cobalt Chalcogenides from Topochemical Deintercalation journal, December 2016

Physical properties of quaternary mixed transition metal sulfides: ACuFeS2 (A = K, Rb, Cs) journal, December 1996

New Low-Dimensional Quaternary Sulfides NaCuMS 2 (M = Mn, Fe, Co, and Zn) with the CaAl 2 Si 2 -Type Structure: Synthesis and Properties journal, January 1998

Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2 journal, May 2009

Projector augmented-wave method journal, December 1994

Structure Evolution and Spin-Glass Transition of Layered Compounds ALiFeSe 2 (A = Na, K, Rb) journal, October 2017

Weak spin interactions in Mott insulating La 2 O 2 Fe 2 OSe 2 journal, March 2014

A unifying phase diagram with correlation-driven superconductor-to-insulator transition for the 122 ☆ series of iron chalcogenides journal, February 2016

Magnetic order in BaMn 2 As 2 from neutron diffraction measurements journal, September 2009

A fundamental parameters approach to X-ray line-profile fitting journal, April 1992

Phase relations in K x Fe 2 − y Se 2 and the structure of superconducting K x Fe 2 Se 2 via high-resolution synchrotron diffraction journal, November 2012

Three- to Two-Dimensional Transition of the Electronic Structure in CaFe 2 As 2 : A Parent Compound for an Iron Arsenic High-Temperature Superconductor journal, April 2009

New layered manganese selenide KMnAgSe<SUB>2</SUB>: Structure and properties journal, August 2014

The magnetic ground state of journal, September 2009

Synthesis and Characterization of New Quaternary Selenides with ThCr2Si2-Type Structure: ACuMnSe2 (A = K, Rb, Cs) journal, June 1998

Superconductivity, magnetism and crystal chemistry of Ba1−xKxFe2As2 journal, May 2009

Alkalimanganselenide und -telluride A2Mn3X4 - Synthese, Kristall- und Spinstruktur journal, February 1996

Iron based superconductors: Pnictides versus chalcogenides journal, October 2012

Structural and magnetic phase diagram of CeFeAsO1− xFx and its relation to high-temperature superconductivity journal, October 2008

Magnetic ordering in metallic TlCo2−xNixS2 (0 ⪕ x ⪕ 2.0) with the ThCr2Si2 structure journal, July 1989

Making and Breaking Bonds in the Solid State: The ThCr 2 Si 2 Structure journal, September 1985

Ab initiomolecular dynamics for liquid metals journal, January 1993

CaMn 2 Sb 2 : Spin waves on a frustrated antiferromagnetic honeycomb lattice journal, May 2015

High-temperature superconductivity in iron-based materials journal, August 2010

Double-Focusing Thermal Triple-Axis Spectrometer at the NCNR journal, January 2012

Magnetic Structures of the Polymorphic Forms of Manganous Sulfide journal, November 1956

ISODISPLACE : a web-based tool for exploring structural distortions journal, July 2006

Antiferromagnetic Structures of Mn S 2 , Mn Se 2 , and Mn Te 2 journal, July 1959

Magnetic properties in layered A Co 2 Se 2 ( A = K, Rb, Cs) with the ThCr 2 Si 2 -type structure journal, August 2013

Synthesis and Characterization of Quaternary Sulfides with ThCr2Si2-Type Structure: KCo2−xCuxS2(0.5 ≤x≤ 1.5) andACoCuS2(A= K, Rb, Cs) journal, December 1996

Magnetic, transport, and thermal properties of single crystals of the layered arsenide BaMn 2 As 2 journal, March 2009

Phase Separation and Suppression of the Structural and Magnetic Transitions in Superconducting Doped Iron Tellurides, Fe 1+ x Te 1− y S y journal, September 2010

Magnetic-crystallographic phase diagram of the superconducting parent compound Fe 1 + x Te journal, August 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

How Chemistry and Physics Meet in the Solid State journal, September 1987

Interstitial iron tuning of the spin fluctuations in the nonsuperconducting parent phase Fe 1 + x Te journal, July 2011

Special points for Brillouin-zone integrations journal, June 1976

Review of Fe Chalcogenides as the Simplest Fe-Based Superconductor journal, October 2010

Ab initio molecular dynamics for open-shell transition metals journal, November 1993

A Test of the Application of Extended Hückel Calculations to the ThCr2Si2 and CaAl2Si2 Structure Types: the Case of SrMn2P2 and BaMn2P2 journal, April 1994

Magnetic and electronic properties of CaMn 2 Bi 2 : A possible hybridization gap semiconductor journal, February 2015

Theoretical and experimental study of the magnetic structure of TlCo 2 Se 2 journal, July 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2 journal, October 2013

Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe 1+ x Te journal, July 2010

Crystal structure refinement with SHELXL journal, January 2015

Noncollinear spin-density-wave antiferromagnetism in FeAs journal, April 2011

Magnetic order in CaMn2Sb2 studied via powder neutron diffraction journal, November 2009

Inhomogeneous Electron Gas journal, November 1964

Magnetic and structural properties near the Lifshitz point in Fe 1 + x Te journal, October 2013

PREPARATION AND PROPERTIES OF LOW-DIMENSIONAL QUATERNARY SULFIDES: ACuMnS2 (A = K, Rb, Cs) journal, July 1997

Electronic structure of new iron-based superconductors: From pnictides to chalcogenides and other similar systems journal, July 2014

Electronic, magnetic structures and neutron diffraction in B1 and B3 phases of MnS: a density functional approach journal, March 2001

Ba 1- x Rb x Fe 2 As 2 and Generic Phase Behavior of Hole-doped 122-Type Superconductors : Ba journal, February 2014

Zur Kristallchemie einiger Alkalithiomanganate und-zinkate. Mit einer Bemerkung zum ThCr2Si2-Typ journal, October 1987

Superconductivity and Crystal Structures of (Ba 1− x K x )Fe 2 As 2 ( x =0-1) journal, September 2008

Heisenberg model analysis on inelastic powder neutron scattering data using parent and K doped BaMn2As2 samples journal, December 2018

Magnetic ordering in TlCo2-xNixSe2 with the ThCr2Si2 structure journal, September 1989

Soft striped magnetic fluctuations competing with superconductivity in Fe 1 + x Te journal, September 2014

High-temperature superconductivity in iron pnictides and chalcogenides journal, March 2016

Collinear antiferromagnetism in trigonal SrMn 2 As 2 revealed by single-crystal neutron diffraction journal, November 2016

Resistivity and Magnetism of AMn2P2 (A = Sr, Ba): The Effect of Structure Type on Physical Properties journal, December 1994

Magnetic exchange interactions in BaMn 2 As 2 : A case study of the J 1 - J 2 - J c Heisenberg model journal, September 2011

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides journal, October 2010

New layered chromium chalcogenides CsLiCrSe 2 , RbLiCrS 2 and CsLiCrS 2 : structures and properties journal, January 2019

Title: Magnetic order effects on the electronic structure of $K M {MnS}_{2} (M = Cu, Li)$ with the ${ThCr}_{2} {Si}_{2}$ -type structure

Effective ionic radii in oxides and fluorides
journal, May 1969

Generalized Gradient Approximation Made Simple
journal, October 1996

Strong magnetic correlations to 900 K in single crystals of the trigonal antiferromagnetic insulators ${SrMn}_{2} {As}_{2}$ and ${CaMn}_{2} {As}_{2}$
journal, September 2016

Metastable Layered Cobalt Chalcogenides from Topochemical Deintercalation
journal, December 2016

Physical properties of quaternary mixed transition metal sulfides: ACuFeS2 (A = K, Rb, Cs)
journal, December 1996

New Low-Dimensional Quaternary Sulfides NaCuMS ₂ (M = Mn, Fe, Co, and Zn) with the CaAl ₂ Si ₂ -Type Structure: Synthesis and Properties
journal, January 1998

Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2
journal, May 2009

Projector augmented-wave method
journal, December 1994

Structure Evolution and Spin-Glass Transition of Layered Compounds ALiFeSe ₂ (A = Na, K, Rb)
journal, October 2017

Weak spin interactions in Mott insulating La $_{2}$ O $_{2}$ Fe $_{2}$ OSe $_{2}$
journal, March 2014

A unifying phase diagram with correlation-driven superconductor-to-insulator transition for the $122^{☆}$ series of iron chalcogenides
journal, February 2016

Magnetic order in ${BaMn}_{2} {As}_{2}$ from neutron diffraction measurements
journal, September 2009

A fundamental parameters approach to X-ray line-profile fitting
journal, April 1992

Phase relations in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ and the structure of superconducting K $_{x}$ Fe $_{2}$ Se $_{2}$ via high-resolution synchrotron diffraction
journal, November 2012

Three- to Two-Dimensional Transition of the Electronic Structure in ${CaFe}_{2} {As}_{2}$ : A Parent Compound for an Iron Arsenic High-Temperature Superconductor
journal, April 2009

New layered manganese selenide KMnAgSe<SUB>2</SUB>: Structure and properties
journal, August 2014

The magnetic ground state of
journal, September 2009

Synthesis and Characterization of New Quaternary Selenides with ThCr2Si2-Type Structure: ACuMnSe2 (A = K, Rb, Cs)
journal, June 1998

Superconductivity, magnetism and crystal chemistry of Ba1−xKxFe2As2
journal, May 2009

Alkalimanganselenide und -telluride A2Mn3X4 - Synthese, Kristall- und Spinstruktur
journal, February 1996

Iron based superconductors: Pnictides versus chalcogenides
journal, October 2012

Structural and magnetic phase diagram of CeFeAsO1− xFx and its relation to high-temperature superconductivity
journal, October 2008

Magnetic ordering in metallic TlCo2−xNixS2 (0 ⪕ x ⪕ 2.0) with the ThCr2Si2 structure
journal, July 1989

Making and Breaking Bonds in the Solid State: The ThCr ₂ Si ₂ Structure
journal, September 1985

Ab initiomolecular dynamics for liquid metals
journal, January 1993

${CaMn}_{2} {Sb}_{2}$ : Spin waves on a frustrated antiferromagnetic honeycomb lattice
journal, May 2015

High-temperature superconductivity in iron-based materials
journal, August 2010

Double-Focusing Thermal Triple-Axis Spectrometer at the NCNR
journal, January 2012

Magnetic Structures of the Polymorphic Forms of Manganous Sulfide
journal, November 1956

ISODISPLACE : a web-based tool for exploring structural distortions
journal, July 2006

Antiferromagnetic Structures of Mn $S_{2}$ , Mn ${Se}_{2}$ , and Mn ${Te}_{2}$
journal, July 1959

Magnetic properties in layered $A$ Co $_{2}$ Se $_{2}$ ( $A$ $=$ K, Rb, Cs) with the ThCr $_{2}$ Si $_{2}$ -type structure
journal, August 2013

Synthesis and Characterization of Quaternary Sulfides with ThCr2Si2-Type Structure: KCo2−xCuxS2(0.5 ≤x≤ 1.5) andACoCuS2(A= K, Rb, Cs)
journal, December 1996

Magnetic, transport, and thermal properties of single crystals of the layered arsenide ${BaMn}_{2} {As}_{2}$
journal, March 2009

Phase Separation and Suppression of the Structural and Magnetic Transitions in Superconducting Doped Iron Tellurides, Fe _{1+ x} Te _{1− y} S _y
journal, September 2010

Magnetic-crystallographic phase diagram of the superconducting parent compound Fe $_{1 + x}$ Te
journal, August 2011

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

How Chemistry and Physics Meet in the Solid State
journal, September 1987

Interstitial iron tuning of the spin fluctuations in the nonsuperconducting parent phase ${Fe}_{1 + x} Te$
journal, July 2011

Special points for Brillouin-zone integrations
journal, June 1976

Review of Fe Chalcogenides as the Simplest Fe-Based Superconductor
journal, October 2010

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

A Test of the Application of Extended Hückel Calculations to the ThCr2Si2 and CaAl2Si2 Structure Types: the Case of SrMn2P2 and BaMn2P2
journal, April 1994

Magnetic and electronic properties of ${CaMn}_{2} {Bi}_{2}$ : A possible hybridization gap semiconductor
journal, February 2015

Theoretical and experimental study of the magnetic structure of ${TlCo}_{2} {Se}_{2}$
journal, July 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2
journal, October 2013

Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe _{1+ x} Te
journal, July 2010

Crystal structure refinement with SHELXL
journal, January 2015

Noncollinear spin-density-wave antiferromagnetism in FeAs
journal, April 2011

Magnetic order in CaMn2Sb2 studied via powder neutron diffraction
journal, November 2009

Inhomogeneous Electron Gas
journal, November 1964

Magnetic and structural properties near the Lifshitz point in Fe $_{1 + x}$ Te
journal, October 2013

PREPARATION AND PROPERTIES OF LOW-DIMENSIONAL QUATERNARY SULFIDES: ACuMnS2 (A = K, Rb, Cs)
journal, July 1997

Electronic structure of new iron-based superconductors: From pnictides to chalcogenides and other similar systems
journal, July 2014

Electronic, magnetic structures and neutron diffraction in B1 and B3 phases of MnS: a density functional approach
journal, March 2001

Ba _{1- x} Rb _x Fe ₂ As ₂ and Generic Phase Behavior of Hole-doped 122-Type Superconductors : Ba
journal, February 2014

Zur Kristallchemie einiger Alkalithiomanganate und-zinkate. Mit einer Bemerkung zum ThCr2Si2-Typ
journal, October 1987

Superconductivity and Crystal Structures of (Ba _{1− x} K _x )Fe ₂ As ₂ ( x =0-1)
journal, September 2008

Heisenberg model analysis on inelastic powder neutron scattering data using parent and K doped BaMn2As2 samples
journal, December 2018

Magnetic ordering in TlCo2-xNixSe2 with the ThCr2Si2 structure
journal, September 1989

Soft striped magnetic fluctuations competing with superconductivity in ${Fe}_{1 + x} Te$
journal, September 2014

High-temperature superconductivity in iron pnictides and chalcogenides
journal, March 2016

Collinear antiferromagnetism in trigonal SrMn ₂ As ₂ revealed by single-crystal neutron diffraction
journal, November 2016

Resistivity and Magnetism of AMn2P2 (A = Sr, Ba): The Effect of Structure Type on Physical Properties
journal, December 1994

Magnetic exchange interactions in ${BaMn}_{2} {As}_{2}$ : A case study of the $J_{1}$ - $J_{2}$ - $J_{c}$ Heisenberg model
journal, September 2011

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010

New layered chromium chalcogenides CsLiCrSe 2 , RbLiCrS 2 and CsLiCrS 2 : structures and properties
journal, January 2019