Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy)

Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei; Calta, Nicholas P.; Sturza, Mihai; Krogstad, Matthew J.; Osborn, Raymond; Rosenkranz, Stephan; Ruff, Jacob P. C.; Trimarchi, Giancarlo; Bud?ko, Sergey L.; Balasubramanian, Mahalingam; Chung, Duck Young; Kanatzidis, Mercouri G.

doi:10.1021/jacs.7b00284

Title: Charge Density Wave in the New Polymorphs of RE₂Ru₃Ge₅ (RE = Pr, Sm, Dy)

Abstract

A new polymorph of the RE₂Ru₃Ge₅ (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc₂Fe₃Si₅-type structure, having lattice parameters a = 11.020(2) Å and c = 5.853(1) Å for RE = Pr, a = 10.982(2) Å and c = 5.777(1) Å for RE = Sm, and a = 10.927(2) Å and c = 5.697(1) Å for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge density wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensurately modulated crystal structure (for Sm₂Ru₃Ge₅ as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the onedimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (T_CDW) observed in the Pr and Sm analogues are ~200 and ~175 K, respectively. Furthermore, the charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported.

Authors:

^[1];

^[2]; Han, Fei ^[1]; Calta, Nicholas P. ^[3]; Sturza, Mihai ^[4]; Krogstad, Matthew J. ^[5]; Osborn, Raymond ^[1]; Rosenkranz, Stephan ^[1]; Ruff, Jacob P. C. ^[6]; Trimarchi, Giancarlo ^[3]; Bud?ko, Sergey L. ^[7]; Balasubramanian, Mahalingam ^[1]; Chung, Duck Young ^[1];

^[2]

Argonne National Lab. (ANL), Argonne, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Leibniz Institute for Solid State and Materials Research Dresden IFW, Dresden (Germany)
Argonne National Lab. (ANL), Argonne, IL (United States); Northern Illinois Univ., DeKalb, IL (United States)
Cornell Univ., Ithaca, NY (United States)
Iowa State Univ., Ames, IA (United States)

Publication Date:: Thu Feb 16 00:00:00 EST 2017

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Canadian Light Source, Inc.; Northwestern University, International Institute for Nanotechnology (IIN); National Institutes of Health (NIH), National Institute of General Medical Sciences; USDOE Office of Science (SC), National Energy Research Scientific Computing Center (NERSC)

OSTI Identifier:: 1351311

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Volume: 139; Journal Issue: 11; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Bugaris, Daniel E., Malliakas, Christos D., Han, Fei, Calta, Nicholas P., Sturza, Mihai, Krogstad, Matthew J., Osborn, Raymond, Rosenkranz, Stephan, Ruff, Jacob P. C., Trimarchi, Giancarlo, Bud?ko, Sergey L., Balasubramanian, Mahalingam, Chung, Duck Young, and Kanatzidis, Mercouri G. Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy).  United States: N. p., 2017. 
Web.  doi:10.1021/jacs.7b00284.

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                    Bugaris, Daniel E., Malliakas, Christos D., Han, Fei, Calta, Nicholas P., Sturza, Mihai, Krogstad, Matthew J., Osborn, Raymond, Rosenkranz, Stephan, Ruff, Jacob P. C., Trimarchi, Giancarlo, Bud?ko, Sergey L., Balasubramanian, Mahalingam, Chung, Duck Young, & Kanatzidis, Mercouri G. Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy).  United States.  https://doi.org/10.1021/jacs.7b00284

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                    Bugaris, Daniel E., Malliakas, Christos D., Han, Fei, Calta, Nicholas P., Sturza, Mihai, Krogstad, Matthew J., Osborn, Raymond, Rosenkranz, Stephan, Ruff, Jacob P. C., Trimarchi, Giancarlo, Bud?ko, Sergey L., Balasubramanian, Mahalingam, Chung, Duck Young, and Kanatzidis, Mercouri G. Thu .  
"Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy)".  United States.  https://doi.org/10.1021/jacs.7b00284.  https://www.osti.gov/servlets/purl/1351311.

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@article{osti_1351311,

  title        = {Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy)},

  author       = {Bugaris, Daniel E. and Malliakas, Christos D. and Han, Fei and Calta, Nicholas P. and Sturza, Mihai and Krogstad, Matthew J. and Osborn, Raymond and Rosenkranz, Stephan and Ruff, Jacob P. C. and Trimarchi, Giancarlo and Bud?ko, Sergey L. and Balasubramanian, Mahalingam and Chung, Duck Young and Kanatzidis, Mercouri G.},

  abstractNote = {A new polymorph of the RE2Ru3Ge5 (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc2Fe3Si5-type structure, having lattice parameters a = 11.020(2) Å and c = 5.853(1) Å for RE = Pr, a = 10.982(2) Å and c = 5.777(1) Å for RE = Sm, and a = 10.927(2) Å and c = 5.697(1) Å for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge density wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensurately modulated crystal structure (for Sm2Ru3Ge5 as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the onedimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (TCDW) observed in the Pr and Sm analogues are ~200 and ~175 K, respectively. Furthermore, the charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported.},

  doi          = {10.1021/jacs.7b00284},

  journal      = {Journal of the American Chemical Society},

  number       = 11,

  volume       = 139,

  place        = {United States},

  year         = {Thu Feb 16 00:00:00 EST 2017},

  month        = {Thu Feb 16 00:00:00 EST 2017}

}

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Title: Charge Density Wave in the New Polymorphs of RE2Ru3Ge5 (RE = Pr, Sm, Dy)

Abstract

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Superconductivity up to 30 K in the vicinity of the quantum critical point in BaFe 2 (As 1− x P x ) 2 journal, August 2009

Superconductivity up to 29 K in SrFe 2 As 2 and BaFe 2 As 2 at high pressures journal, December 2008

De nouveaux isotypes de U2Co3Si5 ou Lu2Co3Si5 dans les systems R-T-Ge (R = Elements Des Terres Rares; T = Ru, Co, Rh, Ir). Supraconductivite de Y2Ir3Ge5 journal, January 1986

A short history of SHELX journal, December 2007

Crystallographic Computing System JANA2006: General features journal, January 2014

EXPGUI , a graphical user interface for GSAS journal, April 2001

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

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

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

Evolution des coordinations dans les structures d'isotypes de U2Co3Si5:R2T3X5 (R ≡; La, Y; T ≡; Ru, Rh, Ir; X ≡; Si, Ge, Sn) journal, June 1989

R2Ru3Si5 (R  Er, Tb) with the orthorhombic U2Co3Si5-type structure and R2Ru3Si4.6 (R  Gd, Tb, Dy, Ho, Er) and R2Os3Si4.6 (R  Tb, Er) with the tetragonal Sc2Fe3Si5-type structure journal, October 1990

Rare Earth Ruthenium Gallides with the Ideal Composition Ln2Ru3Ga5 (Ln = La-Nd, Sm) crystallizing with U2Mn3Si5 (Sc2Fe3Si5) Type Structure journal, April 2010

Single-crystal investigation of the compound Sm2Ru3Si5 journal, March 2000

Single crystal investigation of Sm2(Ru,Os)3Si5 journal, May 2002

X-Ray single-crystal investigation of rare earth osmium silicides journal, January 2004

Phase transitions in Lu 2 Ir 3 Si 5 : An experimental investigation by transport measurements journal, July 2006

Electronically phase-separated charge-density waves in Lu 2 Ir 3 Si 5 journal, April 2011

Coexistence of charge density wave and antiferromagnetism in Er2Ir3Si3 conference, January 2012

Antiferromagnetic Kondo lattice in the layered compound CePd 1 − x Bi 2 and comparison to the superconductor LaPd 1 − x Bi 2 journal, July 2015

SrFeAsF as a parent compound for iron pnictide superconductors journal, November 2008

X-ray-absorption near-edge structure study in mixed-valent samarium systems journal, April 1990

Classification of charge density waves based on their nature journal, February 2015

Superconductivity of rare earth-iron silicides journal, February 1980

Reentrant superconductivity in Tm2Fe3Si5 journal, October 1981

Superconductivity in Y 7 R u 4 InG e 12 journal, February 2019

Title: Charge Density Wave in the New Polymorphs of RE₂Ru₃Ge₅ (RE = Pr, Sm, Dy)

Square Nets of Tellurium: Rare-Earth Dependent Variation in the Charge-Density Wave of RETe ₃ (RE = Rare-Earth Element)
journal, May 2005

Divergence in the Behavior of the Charge Density Wave in RE Te ₃ ( RE = Rare-Earth Element) with Temperature and RE Element
journal, October 2006

Coexistence and Coupling of Two Distinct Charge Density Waves in Sm ₂ Te ₅
journal, March 2008

Charge Density Waves in the Square Nets of Tellurium of AMRE Te ₄ ( A = K, Na; M = Cu, Ag; RE = La, Ce)
journal, September 2007

A Double Charge Density Wave in the Single Tellurium Square Net in Cu _0.63 EuTe ₂ ?
journal, May 2009

Nb–Nb Interactions Define the Charge Density Wave Structure of 2H-NbSe ₂
journal, January 2013

Anomalous Thermal Expansion in the Square-Net Compounds RE ₄ T Ge ₈ ( RE = Yb, Gd; T = Cr–Ni, Ag)
journal, September 2011

GdCo _1- _x Ga ₃ Ge: Charge Density Wave in a Ga Square Net
journal, March 2007

Distortion and Charge Density Wave in the Ga Square Net Coupled to the Site Occupancy Wave in YCo _0.88 Ga ₃ Ge
journal, July 2008

Incommensurate spin-density wave and magnetic lock-in transition in ${CaFe}_{4} {As}_{3}$
journal, May 2010

Indifference of Superconductivity and Magnetism to Size-Mismatched Cations in the Layered Iron Arsenides Ba _{1− x} Na _x Fe ₂ As ₂
journal, July 2010

Superconductivity at 22 K in Co-Doped ${BaFe}_{2} {As}_{2}$ Crystals
journal, September 2008

Superconductivity induced by Ni doping in BaFe ₂ As ₂ single crystals
journal, February 2009

Superconductivity up to 30 K in the vicinity of the quantum critical point in BaFe ₂ (As _{1− x} P _x ) ₂
journal, August 2009

Superconductivity up to 29 K in SrFe ₂ As ₂ and BaFe ₂ As ₂ at high pressures
journal, December 2008

De nouveaux isotypes de U2Co3Si5 ou Lu2Co3Si5 dans les systems R-T-Ge (R = Elements Des Terres Rares; T = Ru, Co, Rh, Ir). Supraconductivite de Y2Ir3Ge5
journal, January 1986

A short history of SHELX
journal, December 2007

Crystallographic Computing System JANA2006: General features
journal, January 2014

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

Evolution des coordinations dans les structures d'isotypes de U2Co3Si5:R2T3X5 (R ≡; La, Y; T ≡; Ru, Rh, Ir; X ≡; Si, Ge, Sn)
journal, June 1989

R2Ru3Si5 (R  Er, Tb) with the orthorhombic U2Co3Si5-type structure and R2Ru3Si4.6 (R  Gd, Tb, Dy, Ho, Er) and R2Os3Si4.6 (R  Tb, Er) with the tetragonal Sc2Fe3Si5-type structure
journal, October 1990

Rare Earth Ruthenium Gallides with the Ideal Composition Ln2Ru3Ga5 (Ln = La-Nd, Sm) crystallizing with U2Mn3Si5 (Sc2Fe3Si5) Type Structure
journal, April 2010

Single-crystal investigation of the compound Sm2Ru3Si5
journal, March 2000

Single crystal investigation of Sm2(Ru,Os)3Si5
journal, May 2002

X-Ray single-crystal investigation of rare earth osmium silicides
journal, January 2004

Phase transitions in ${Lu}_{2} {Ir}_{3} {Si}_{5}$ : An experimental investigation by transport measurements
journal, July 2006

Electronically phase-separated charge-density waves in Lu $_{2}$ Ir $_{3}$ Si $_{5}$
journal, April 2011

Coexistence of charge density wave and antiferromagnetism in Er2Ir3Si3
conference, January 2012

Antiferromagnetic Kondo lattice in the layered compound ${CePd}_{1 - x} {Bi}_{2}$ and comparison to the superconductor ${LaPd}_{1 - x} {Bi}_{2}$
journal, July 2015

SrFeAsF as a parent compound for iron pnictide superconductors
journal, November 2008

X-ray-absorption near-edge structure study in mixed-valent samarium systems
journal, April 1990

Classification of charge density waves based on their nature
journal, February 2015

Superconductivity of rare earth-iron silicides
journal, February 1980

Reentrant superconductivity in Tm2Fe3Si5
journal, October 1981

Superconductivity in $Y_{7} R u_{4} InG e_{12}$
journal, February 2019