Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor
Abstract
The recently discovered high-Tc superconductor Ca1-xLaxFeAs2 is a unique compound not just because of its low-symmetry crystal structure but also because of its electronic structure, which hosts Dirac-like metallic bands resulting from (spacer) zigzag As chains. We present a comprehensive first-principles theoretical study of the electronic and crystal structures of Ca1-xLaxFeAs2. After discussing the connection between the crystal structure of the 112 family, which Ca1-xLaxFeAs2 is a member of, with the other known structures of Fe pnictide superconductors, we check the thermodynamic phase stability of CaFeAs2, and similar hyphothetical compounds SrFeAs2 and BaFeAs2 which, we find, are slightly higher in energy. We calculate the optical conductivity of Ca1-xLaxFeAs2 using the DFT+DMFT method and predict a large in-plane resistivity anisotropy in the normal phase, which does not originate from electronic nematicity, but is enhanced by the electronic correlations. In particular, we predict a 0.34 eV peak in the yy component of the optical conductivity of the 30% La-doped compound, which corresponds to coherent interband transitions within a fast-dispersing band arising from the zigzag As chains, which are unique to this compound. We also study the Landau free energy for Ca1-xLaxFeAs2 including the order parameter relevant for the nematic transition and findmore »
- Authors:
-
- Rutgers Univ., Piscataway, NJ (United States)
- Rutgers Univ., Piscataway, NJ (United States); Univ. of Minnesota, Minneapolis, MN (United States)
- Brookhaven National Lab. (BNL), Upton, NY (United States); Rutgers Univ., Piscataway, NJ (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1425049
- Report Number(s):
- BNL-114715-2017-JAAM
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1802015
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 1; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Kang, Chang-Jong, Birol, Turan, and Kotliar, Gabriel. Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1-xLaxFeAs2. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.95.014511.
Kang, Chang-Jong, Birol, Turan, & Kotliar, Gabriel. Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1-xLaxFeAs2. United States. https://doi.org/10.1103/PhysRevB.95.014511
Kang, Chang-Jong, Birol, Turan, and Kotliar, Gabriel. Tue .
"Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1-xLaxFeAs2". United States. https://doi.org/10.1103/PhysRevB.95.014511. https://www.osti.gov/servlets/purl/1425049.
@article{osti_1425049,
title = {Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1-xLaxFeAs2},
author = {Kang, Chang-Jong and Birol, Turan and Kotliar, Gabriel},
abstractNote = {The recently discovered high-Tc superconductor Ca1-xLaxFeAs2 is a unique compound not just because of its low-symmetry crystal structure but also because of its electronic structure, which hosts Dirac-like metallic bands resulting from (spacer) zigzag As chains. We present a comprehensive first-principles theoretical study of the electronic and crystal structures of Ca1-xLaxFeAs2. After discussing the connection between the crystal structure of the 112 family, which Ca1-xLaxFeAs2 is a member of, with the other known structures of Fe pnictide superconductors, we check the thermodynamic phase stability of CaFeAs2, and similar hyphothetical compounds SrFeAs2 and BaFeAs2 which, we find, are slightly higher in energy. We calculate the optical conductivity of Ca1-xLaxFeAs2 using the DFT+DMFT method and predict a large in-plane resistivity anisotropy in the normal phase, which does not originate from electronic nematicity, but is enhanced by the electronic correlations. In particular, we predict a 0.34 eV peak in the yy component of the optical conductivity of the 30% La-doped compound, which corresponds to coherent interband transitions within a fast-dispersing band arising from the zigzag As chains, which are unique to this compound. We also study the Landau free energy for Ca1-xLaxFeAs2 including the order parameter relevant for the nematic transition and find that the free energy does not have any extra terms that could induce ferro-orbital order. This explains why the presence of As chains does not broaden the nematic transition in Ca1-xLaxFeAs2.},
doi = {10.1103/PhysRevB.95.014511},
journal = {Physical Review B},
number = 1,
volume = 95,
place = {United States},
year = {Tue Jan 17 00:00:00 EST 2017},
month = {Tue Jan 17 00:00:00 EST 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 15 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Magnetism and charge dynamics in iron pnictides
journal, February 2011
- Yin, Z. P.; Haule, K.; Kotliar, G.
- Nature Physics, Vol. 7, Issue 4
Manifestations of nematic degrees of freedom in the magnetic, elastic, and superconducting properties of the iron pnictides
journal, July 2012
- Fernandes, Rafael M.; Schmalian, Jörg
- Superconductor Science and Technology, Vol. 25, Issue 8
Origin of ferroelectricity in the multiferroic barium fluorides : A first principles study
journal, July 2006
- Ederer, Claude; Spaldin, Nicola A.
- Physical Review B, Vol. 74, Issue 2
Manifesto for a higher Tc
journal, April 2011
- Basov, D. N.; Chubukov, Andrey V.
- Nature Physics, Vol. 7, Issue 4
Data Mined Ionic Substitutions for the Discovery of New Compounds
journal, January 2011
- Hautier, Geoffroy; Fischer, Chris; Ehrlacher, Virginie
- Inorganic Chemistry, Vol. 50, Issue 2
Layered transition-metal pnictide SrMnBi with metallic blocking layer
journal, August 2011
- Wang, Jiakui K.; Zhao, Liang L.; Yin, Quan
- Physical Review B, Vol. 84, Issue 6
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
On the new ternary RZnSn2 compounds with HfCuSi2 structure type
journal, January 2012
- Verbovytskyy, Yu.; Łątka, K.; Przewoźnik, J.
- Intermetallics, Vol. 20, Issue 1
Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K
journal, March 2008
- Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro
- Journal of the American Chemical Society, Vol. 130, Issue 11
Incommensurately modulated lanthanide coinage-metal diarsenides. II. GdCuAs 2 , GdAu 1−δ As 2 and TbAu 1−δ As 2 – new distortion variants of the HfCuSi 2 type with irregularly stacked zigzag chains of arsenic atoms
journal, August 2009
- Rutzinger, D.; Bartsch, C.; Doert, Th.
- Acta Crystallographica Section B Structural Science, Vol. 65, Issue 5
Interplay of magnetic and structural transitions in iron-based pnictide superconductors
journal, July 2010
- Cano, A.; Civelli, M.; Eremin, I.
- Physical Review B, Vol. 82, Issue 2
Divergent Nematic Susceptibility in an Iron Arsenide Superconductor
journal, August 2012
- Chu, J. -H.; Kuo, H. -H.; Analytis, J. G.
- Science, Vol. 337, Issue 6095
Doping-enhanced antiferromagnetism in
journal, November 2015
- Kawasaki, Shinji; Mabuchi, Tomosuke; Maeda, Satoki
- Physical Review B, Vol. 92, Issue 18
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997
- Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 35
Synthesis and physical properties of Ca 1− x RE x FeAs 2 with RE = La–Gd
journal, June 2014
- Sala, Alberto; Yakita, Hiroyuki; Ogino, Hiraku
- Applied Physics Express, Vol. 7, Issue 7
Orbital-driven nematicity in FeSe
journal, November 2014
- Baek, S-H.; Efremov, D. V.; Ok, J. M.
- Nature Materials, Vol. 14, Issue 2
Electronic structure calculations with dynamical mean-field theory
journal, August 2006
- Kotliar, G.; Savrasov, S. Y.; Haule, K.
- Reviews of Modern Physics, Vol. 78, Issue 3
Anion height dependence of T c for the Fe-based superconductor
journal, April 2010
- Mizuguchi, Y.; Hara, Y.; Deguchi, K.
- Superconductor Science and Technology, Vol. 23, Issue 5
Superconductivity in iron compounds
journal, December 2011
- Stewart, G. R.
- Reviews of Modern Physics, Vol. 83, Issue 4
Dynamical mean-field theory within the full-potential methods: Electronic structure of , , and
journal, May 2010
- Haule, Kristjan; Yee, Chuck-Hou; Kim, Kyoo
- Physical Review B, Vol. 81, Issue 19
Linear optical properties of solids within the full-potential linearized augmented planewave method
journal, July 2006
- Ambrosch-Draxl, Claudia; Sofo, Jorge O.
- Computer Physics Communications, Vol. 175, Issue 1
Structural and magnetic phase transitions in with electron-overdoped FeAs layers
journal, February 2016
- Jiang, Shan; Liu, Chang; Cao, Huibo
- Physical Review B, Vol. 93, Issue 5
Optical conductivity of iron-based superconductors
journal, June 2014
- Charnukha, A.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 25
USPEX—Evolutionary crystal structure prediction
journal, December 2006
- Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus
- Computer Physics Communications, Vol. 175, Issue 11-12
Gap symmetry and structure of Fe-based superconductors
journal, October 2011
- Hirschfeld, P. J.; Korshunov, M. M.; Mazin, I. I.
- Reports on Progress in Physics, Vol. 74, Issue 12
Anisotropic Dirac Fermions in a Bi Square Net of
journal, September 2011
- Park, Joonbum; Lee, G.; Wolff-Fabris, F.
- Physical Review Letters, Vol. 107, Issue 12
Anisotropic Dirac electronic structures of MnBi ( ,Ca)
journal, June 2013
- Lee, Geunsik; Farhan, Muhammad A.; Kim, Jun Sung
- Physical Review B, Vol. 87, Issue 24
Continuous-Time Solver for Quantum Impurity Models
journal, August 2006
- Werner, Philipp; Comanac, Armin; de’ Medici, Luca
- Physical Review Letters, Vol. 97, Issue 7
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012
- Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav
- Physical Review B, Vol. 85, Issue 15
A New Layered Iron Arsenide Superconductor: (Ca,Pr)FeAs 2
journal, January 2014
- Yakita, Hiroyuki; Ogino, Hiraku; Okada, Tomoyuki
- Journal of the American Chemical Society, Vol. 136, Issue 3
Ternary Arsenides ACuAs2 and Ternary Antimonides AAgSb2 (A = Rare-Earth Elements and Uranium) with HfCuSi2-Type Structure
journal, March 1995
- Brylak, Markus; Möller, Manfred H.; Jeitschko, Wolfgang
- Journal of Solid State Chemistry, Vol. 115, Issue 2
Symmetry-Breaking Transitions from GdCuAs2 through GdCuAs1.15P0.85 to GdCuP2.20: Crystal Structure, Application of Landau Theory, Bonding, Magnetic and Electrical Properties
journal, November 2000
- Mozharivskyj, Yurij; Kaczorowski, Dariusz; Franzen, Hugo F.
- Journal of Solid State Chemistry, Vol. 155, Issue 1
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
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base
journal, April 2007
- Haule, Kristjan
- Physical Review B, Vol. 75, Issue 15
Design and synthesis of the superionic conductor Na10SnP2S12
journal, March 2016
- Richards, William D.; Tsujimura, Tomoyuki; Miara, Lincoln J.
- Nature Communications, Vol. 7, Issue 1
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
Many-Body Effects in Iron Pnictides and Chalcogenides: Nonlocal Versus Dynamic Origin of Effective Masses
journal, December 2012
- Tomczak, Jan M.; van Schilfgaarde, M.; Kotliar, G.
- Physical Review Letters, Vol. 109, Issue 23
Superconductivity in Ca 1- x La x FeAs 2 : A Novel 112-Type Iron Pnictide with Arsenic Zigzag Bonds
journal, December 2013
- Katayama, Naoyuki; Kudo, Kazutaka; Onari, Seiichiro
- Journal of the Physical Society of Japan, Vol. 82, Issue 12
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
journal, March 2010
- Ong, Shyue Ping; Jain, Anubhav; Hautier, Geoffroy
- Electrochemistry Communications, Vol. 12, Issue 3
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011
- Yin, Z. P.; Haule, K.; Kotliar, G.
- Nature Materials, Vol. 10, Issue 12
Optical study of the antiferromagnetic ordered state in electron-overdoped
journal, June 2016
- Yang, Run; Xu, Bing; Dai, Yaomin
- Physical Review B, Vol. 93, Issue 24
Effect of interlayer coupling on the coexistence of antiferromagnetism and superconductivity in Fe pnictide superconductors: A study of single crystals
journal, May 2016
- Jiang, Shan; Liu, Lian; Schütt, Michael
- Physical Review B, Vol. 93, Issue 17
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
LDA DMFT study of the effects of correlation in LiFeAs
journal, March 2012
- Ferber, Johannes; Foyevtsova, Kateryna; Valentí, Roser
- Physical Review B, Vol. 85, Issue 9
Significant contribution of As orbitals to the low-lying electronic structure of the 112-type iron-based superconductor
journal, January 2015
- Li, M. Y.; Liu, Z. T.; Zhou, W.
- Physical Review B, Vol. 91, Issue 4
spectral functions and effective electron mass enhancement in the superconductor LaFePO
journal, May 2010
- Skornyakov, S. L.; Skorikov, N. A.; Lukoyanov, A. V.
- Physical Review B, Vol. 81, Issue 17
Defect Physics, Delithiation Mechanism, and Electronic and Ionic Conduction in Layered Lithium Manganese Oxide Cathode Materials
journal, February 2015
- Hoang, Khang
- Physical Review Applied, Vol. 3, Issue 2
Electronic nematicity above the structural and superconducting transition in BaFe2(As1−xP x )2
journal, June 2012
- Kasahara, S.; Shi, H. J.; Hashimoto, K.
- Nature, Vol. 486, Issue 7403
Strong Anisotropy of Dirac Cones in SrMnBi2 and CaMnBi2 Revealed by Angle-Resolved Photoemission Spectroscopy
journal, June 2014
- Feng, Ya; Wang, Zhijun; Chen, Chaoyu
- Scientific Reports, Vol. 4, Issue 1
In-Plane Resistivity Anisotropy in an Underdoped Iron Arsenide Superconductor
journal, August 2010
- Chu, J. -H.; Analytis, J. G.; De Greve, K.
- Science, Vol. 329, Issue 5993
Superconducting compounds with metallic square net
journal, April 2012
- Mizoguchi, Hiroshi; Kamiya, Toshio; Hosono, Hideo
- Solid State Communications, Vol. 152, Issue 8
‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials
journal, January 2016
- Benedek, Nicole A.; Birol, Turan
- Journal of Materials Chemistry C, Vol. 4, Issue 18
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006
- Oganov, Artem R.; Glass, Colin W.
- The Journal of Chemical Physics, Vol. 124, Issue 24
Crystallographic phase transition and high- T c superconductivity in LaFeAsO:F
journal, November 2008
- Nomura, T.; Kim, S. W.; Kamihara, Y.
- Superconductor Science and Technology, Vol. 21, Issue 12
Incommensurately modulated lanthanide coinage-metal diarsenides. I. CeAu 1−δ As 2 [δ = 0.015 (2)] – a new distortion variant of the HfCuSi 2 type with irregularly stacked cis – trans chains of arsenic atoms
journal, August 2009
- Rutzinger, D.; Doert, Th.; Ruck, M.
- Acta Crystallographica Section B Structural Science, Vol. 65, Issue 5
Works referencing / citing this record:
Correlated materials design: prospects and challenges
journal, December 2018
- Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
- Reports on Progress in Physics, Vol. 82, Issue 1
Charge Density Wave and Spin Density Wave in Two-Orbital Model for Iron-Based Superconductors
journal, June 2018
- Pradhan, B.
- SPIN, Vol. 08, Issue 02
Neutron spin resonance in the 112-type iron-based superconductor
text, January 2018
- Xie, Tao; Gong, Dongliang; Ghosh, Haranath
- arXiv
Correlated materials design: prospects and challenges
text, January 2018
- Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
- arXiv