First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11

doi:https://doi.org/10.1063/1.5013601

Title: First-principles calculations of lattice dynamics and thermodynamic properties for Yb ₁₄MnSb ₁₁

Abstract

Systematic first-principles calculations were performed to study the lattice dynamics of Yb ₁₄MnSb ₁₁ and hence to obtain a wide range of its thermodynamic properties at high temperatures. Here, the calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied electronic states exclusively made of the major spin by a range of ~0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ~4 μ _B. Lastly, as a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ~0.0006 J/mole-atom/K ².

Authors:

^[1]; Hu, Yong-Jie ^[1]; Firdosy, Samad A. ^[2]; Star, Kurt E. ^[2]; Fleurial, Jean-Pierre ^[2]; Ravi, Vilupanur A. ^[3]; Chen, Long-Qing ^[1]; Shang, Shun-Li ^[1]; Liu, Zi-Kui ^[1]

Pennsylvania State Univ., University Park, PA (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States); California State Polytechnic University, Pomona, CA (United States)

Publication Date:: 2018-01-23

Research Org.:: Pennsylvania State Univ., University Park, PA (United States); Univ. of California, Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1511159

Alternate Identifier(s):: OSTI ID: 1417781

Grant/Contract Number:: FG02-07ER46417; AC02-05CH11231

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11.  United States: N. p., 2018. 
        Web.  doi:10.1063/1.5013601.

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                    Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, & Liu, Zi-Kui. First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11.  United States.  https://doi.org/10.1063/1.5013601

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                    Wang, Yi, Hu, Yong-Jie, Firdosy, Samad A., Star, Kurt E., Fleurial, Jean-Pierre, Ravi, Vilupanur A., Chen, Long-Qing, Shang, Shun-Li, and Liu, Zi-Kui. Tue .  
        "First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11".  United States.  https://doi.org/10.1063/1.5013601.  https://www.osti.gov/servlets/purl/1511159.

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@article{osti_1511159,

  title        = {First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11},

  author       = {Wang, Yi and Hu, Yong-Jie and Firdosy, Samad A. and Star, Kurt E. and Fleurial, Jean-Pierre and Ravi, Vilupanur A. and Chen, Long-Qing and Shang, Shun-Li and Liu, Zi-Kui},

  abstractNote = {Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. Here, the calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied electronic states exclusively made of the major spin by a range of ~0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ~4 μB. Lastly, as a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ~0.0006 J/mole-atom/K2.},

  doi          = {10.1063/1.5013601},

  url          = {https://www.osti.gov/biblio/1511159},
  journal      = {Journal of Applied Physics},

  issn         = {0021-8979},

  number       = 4,

  volume       = 123,

  place        = {United States},

  year         = {2018},

  month        = {1}

}

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https://doi.org/10.1063/1.5013601

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Cited by: 2 works

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Figures / Tables:

FIG. 1: Crystal structure of Yb ₁₄MnSb ₁₁ viewed along the c axis of the tetragonal structure (plotted with VESTA). The big (cyan) balls represent the Yb atoms; the Mn atoms are hidden in the centers of the tetrahedral (MnSb ₄ ^9-, purple) cornered by the Sb atoms (brown).

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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
https://doi.org/10.1103/PhysRevLett.77.3865

High Temperature Thermoelectric Properties of Yb ₁₄ MnSb ₁₁ Prepared from Reaction of MnSb with the Elements
journal, August 2015

Grebenkemper, Jason H.; Hu, Yufei; Barrett, Dashiel
Chemistry of Materials, Vol. 27, Issue 16
https://doi.org/10.1021/acs.chemmater.5b02446

Tuning Magnetism of [MnSb ₄ ] ^9– Cluster in Yb ₁₄ MnSb ₁₁ through Chemical Substitutions on Yb Sites: Appearance and Disappearance of Spin Reorientation
journal, September 2016

Hu, Yufei; Chen, Chih-Wei; Cao, Huibo
Journal of the American Chemical Society, Vol. 138, Issue 38
https://doi.org/10.1021/jacs.6b05636

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010

Shang, Shun-Li; Wang, Yi; Kim, DongEung
Computational Materials Science, Vol. 47, Issue 4
https://doi.org/10.1016/j.commatsci.2009.12.006

Structure, Heat Capacity, and High-Temperature Thermal Properties of Yb ₁₄ Mn _{1− x} Al _x Sb ₁₁
journal, April 2009

Cox, Catherine A.; Toberer, Eric S.; Levchenko, Andrey A.
Chemistry of Materials, Vol. 21, Issue 7
https://doi.org/10.1021/cm803252r

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
https://doi.org/10.1016/0927-0256(96)00008-0

First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009

Liu, Zi-Kui
Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 5
https://doi.org/10.1007/s11669-009-9570-6

Lattice dynamics of vanadium: Inelastic x-ray scattering measurements
journal, July 2008

Bosak, Alexey; Hoesch, Moritz; Antonangeli, Daniele
Physical Review B, Vol. 78, Issue 2
https://doi.org/10.1103/PhysRevB.78.020301

Complex thermoelectric materials
journal, February 2008

Snyder, G. Jeffrey; Toberer, Eric S.
Nature Materials, Vol. 7, Issue 2, p. 105-114
https://doi.org/10.1038/nmat2090

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
https://doi.org/10.1088/0953-8984/21/39/395502

Thermodynamics of the Ce $γ – α$ transition: Density-functional study
journal, September 2008

Wang, Y.; Hector, L. G.; Zhang, H.
Physical Review B, Vol. 78, Issue 10
https://doi.org/10.1103/PhysRevB.78.104113

Elastic properties of the Zintl ferromagnet Yb $_{14}$ MnSb $_{11}$
journal, July 2012

Bhattacharya, Sriparna; Marinescu, D. C.; Morris, James R.
Physical Review B, Vol. 86, Issue 2
https://doi.org/10.1103/PhysRevB.86.024402

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
https://doi.org/10.1103/PhysRevB.59.1758

First-principles lattice dynamics and heat capacity of BiFeO3
journal, June 2011

Wang, Yi; Saal, James E.; Wu, Pingping
Acta Materialia, Vol. 59, Issue 10
https://doi.org/10.1016/j.actamat.2011.03.047

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Momma, Koichi; Izumi, Fujio
Journal of Applied Crystallography, Vol. 44, Issue 6
https://doi.org/10.1107/S0021889811038970

Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system
journal, February 2018

Wang, Yi; Hu, Yong-Jie; Chong, Xiaoyu
Computational Materials Science, Vol. 142
https://doi.org/10.1016/j.commatsci.2017.10.036

First-principles calculations of lattice dynamics and thermal properties of polar solids
journal, May 2016

Wang, Yi; Shang, Shun-Li; Fang, Huazhi
npj Computational Materials, Vol. 2, Issue 1
https://doi.org/10.1038/npjcompumats.2016.6

Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb ₁₄ MnSb ₁₁
journal, August 2011

Kastbjerg, Sofie; Uvarov, Catherine A.; Kauzlarich, Susan M.
Chemistry of Materials, Vol. 23, Issue 16
https://doi.org/10.1021/cm201330x

Mean-field potential approach to thermodynamic properties of metal: Al as a prototype
journal, July 2000

Wang, Yi; Li, Li
Physical Review B, Vol. 62, Issue 1
https://doi.org/10.1103/PhysRevB.62.196

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
Physical Review Letters, Vol. 100, Issue 13
https://doi.org/10.1103/PhysRevLett.100.136406

Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys
journal, January 2018

Wang, Yi; Yan, Ming; Zhu, Qiang
Acta Materialia, Vol. 143
https://doi.org/10.1016/j.actamat.2017.10.017

First-principles calculations and thermodynamic modeling of the Yb-Ni binary system
journal, December 2017

Hu, Yong-Jie; Wang, Yi; Firdosy, Samad A.
Calphad, Vol. 59
https://doi.org/10.1016/j.calphad.2017.09.004

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Gonze, X.; Amadon, B.; Anglade, P. -M.
Computer Physics Communications, Vol. 180, Issue 12
https://doi.org/10.1016/j.cpc.2009.07.007

Thermodynamic and transport properties of single-crystal ${Yb}_{14} {MnSb}_{11}$
journal, June 1999

Fisher, I. R.; Wiener, T. A.; Bud’ko, S. L.
Physical Review B, Vol. 59, Issue 21
https://doi.org/10.1103/PhysRevB.59.13829

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004

Wang, Y.; Liu, Z. -K.; Chen, L. -Q.
Acta Materialia, Vol. 52, Issue 9
https://doi.org/10.1016/j.actamat.2004.02.014

Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa
journal, April 2000

Wang, Yi; Chen, Dongquan; Zhang, Xinwei
Physical Review Letters, Vol. 84, Issue 15
https://doi.org/10.1103/PhysRevLett.84.3220

Structure and Ferromagnetism of the Rare-Earth Zintl Compounds: Yb ₁₄ MnSb ₁₁ and Yb ₁₄ MnBi ₁₁
journal, November 1998

Chan, Julia Y.; Olmstead, Marilyn M.; Kauzlarich, Susan M.
Chemistry of Materials, Vol. 10, Issue 11
https://doi.org/10.1021/cm980358i

Unusual Sb-Sb bonding in high temperature thermoelectric materials
journal, October 2008

Xu, Jianxiao; Kleinke, Holger
Journal of Computational Chemistry, Vol. 29, Issue 13
https://doi.org/10.1002/jcc.20950

C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014

Dovesi, Roberto; Orlando, Roberto; Erba, Alessandro
International Journal of Quantum Chemistry, Vol. 114, Issue 19
https://doi.org/10.1002/qua.24658

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965

Mermin, N. David
Physical Review, Vol. 137, Issue 5A
https://doi.org/10.1103/PhysRev.137.A1441

Phonon dispersion in the Ta-W system
journal, January 1985

Higuera, B. J.; Brotzen, F. R.; Smith, H. G.
Physical Review B, Vol. 31, Issue 2
https://doi.org/10.1103/PhysRevB.31.730

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials
journal, April 2010

Wang, Y.; Wang, J. J.; Wang, W. Y.
Journal of Physics: Condensed Matter, Vol. 22, Issue 20
https://doi.org/10.1088/0953-8984/22/20/202201

First-principles study of several hypothetical silica framework structures
journal, September 1995

Teter, D. M.; Gibbs, G. V.; Boisen, M. B.
Physical Review B, Vol. 52, Issue 11
https://doi.org/10.1103/PhysRevB.52.8064

Lattice dynamics in the thermoelectric Zintl compound Yb $_{14}$ MnSb $_{11}$
journal, November 2011

Möchel, A.; Sergueev, I.; Wille, H. -C.
Physical Review B, Vol. 84, Issue 18
https://doi.org/10.1103/PhysRevB.84.184303

A first-principles approach to finite temperature elastic constants
journal, May 2010

Wang, Y.; Wang, J. J.; Zhang, H.
Journal of Physics: Condensed Matter, Vol. 22, Issue 22
https://doi.org/10.1088/0953-8984/22/22/225404

Thermal Expansion Studies of Selected High-Temperature Thermoelectric Materials
journal, March 2009

Ravi, Vilupanur; Firdosy, Samad; Caillat, Thierry
Journal of Electronic Materials, Vol. 38, Issue 7
https://doi.org/10.1007/s11664-009-0734-2

Observation of the spin Seebeck effect
journal, October 2008

Uchida, K.; Takahashi, S.; Harii, K.
Nature, Vol. 455, Issue 7214
https://doi.org/10.1038/nature07321

Yb ₁₄ MnSb ₁₁ : New High Efficiency Thermoelectric Material for Power Generation
journal, April 2006

Brown, Shawna R.; Kauzlarich, Susan M.; Gascoin, Franck
Chemistry of Materials, Vol. 18, Issue 7
https://doi.org/10.1021/cm060261t

YPHON: A package for calculating phonons of polar materials
journal, November 2014

Wang, Yi; Chen, Long-Qing; Liu, Zi-Kui
Computer Physics Communications, Vol. 185, Issue 11
https://doi.org/10.1016/j.cpc.2014.06.023

Yb ₁₄ MgSb ₁₁ and Ca ₁₄ MgSb ₁₁ —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties
journal, December 2014

Hu, Yufei; Wang, Jian; Kawamura, Airi
Chemistry of Materials, Vol. 27, Issue 1
https://doi.org/10.1021/cm504059t

Figures / Tables found in this record:

TABLE II (part 1)(p. 9)

TABLE II (part 2)(p. 10)

TABLE II (part 3)(p. 10)

TABLE II (part 4)(p. 11)

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

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Title: First-principles calculations of lattice dynamics and thermodynamic properties for Yb 14MnSb 11

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

High Temperature Thermoelectric Properties of Yb 14 MnSb 11 Prepared from Reaction of MnSb with the Elements journal, August 2015

Tuning Magnetism of [MnSb 4 ] 9– Cluster in Yb 14 MnSb 11 through Chemical Substitutions on Yb Sites: Appearance and Disappearance of Spin Reorientation journal, September 2016

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al journal, February 2010

Structure, Heat Capacity, and High-Temperature Thermal Properties of Yb 14 Mn 1− x Al x Sb 11 journal, April 2009

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

First-Principles Calculations and CALPHAD Modeling of Thermodynamics journal, September 2009

Lattice dynamics of vanadium: Inelastic x-ray scattering measurements journal, July 2008

Complex thermoelectric materials journal, February 2008

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Thermodynamics of the Ce γ – α transition: Density-functional study journal, September 2008

Elastic properties of the Zintl ferromagnet Yb 14 MnSb 11 journal, July 2012

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

First-principles lattice dynamics and heat capacity of BiFeO3 journal, June 2011

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system journal, February 2018

First-principles calculations of lattice dynamics and thermal properties of polar solids journal, May 2016

Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb 14 MnSb 11 journal, August 2011

Mean-field potential approach to thermodynamic properties of metal: Al as a prototype journal, July 2000

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys journal, January 2018

First-principles calculations and thermodynamic modeling of the Yb-Ni binary system journal, December 2017

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Thermodynamic and transport properties of single-crystal Yb 14 MnSb 11 journal, June 1999

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations journal, May 2004

Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa journal, April 2000

Structure and Ferromagnetism of the Rare-Earth Zintl Compounds: Yb 14 MnSb 11 and Yb 14 MnBi 11 journal, November 1998

Unusual Sb-Sb bonding in high temperature thermoelectric materials journal, October 2008

C RYSTAL14 : A program for the ab initio investigation of crystalline solids journal, March 2014

Thermal Properties of the Inhomogeneous Electron Gas journal, March 1965

Phonon dispersion in the Ta-W system journal, January 1985

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials journal, April 2010

First-principles study of several hypothetical silica framework structures journal, September 1995

Lattice dynamics in the thermoelectric Zintl compound Yb 14 MnSb 11 journal, November 2011

A first-principles approach to finite temperature elastic constants journal, May 2010

Thermal Expansion Studies of Selected High-Temperature Thermoelectric Materials journal, March 2009

Observation of the spin Seebeck effect journal, October 2008

Yb 14 MnSb 11 : New High Efficiency Thermoelectric Material for Power Generation journal, April 2006

YPHON: A package for calculating phonons of polar materials journal, November 2014

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Title: First-principles calculations of lattice dynamics and thermodynamic properties for Yb ₁₄MnSb ₁₁

Generalized Gradient Approximation Made Simple
journal, October 1996

High Temperature Thermoelectric Properties of Yb ₁₄ MnSb ₁₁ Prepared from Reaction of MnSb with the Elements
journal, August 2015

Tuning Magnetism of [MnSb ₄ ] ^9– Cluster in Yb ₁₄ MnSb ₁₁ through Chemical Substitutions on Yb Sites: Appearance and Disappearance of Spin Reorientation
journal, September 2016

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010

Structure, Heat Capacity, and High-Temperature Thermal Properties of Yb ₁₄ Mn _{1− x} Al _x Sb ₁₁
journal, April 2009

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

First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009

Lattice dynamics of vanadium: Inelastic x-ray scattering measurements
journal, July 2008

Complex thermoelectric materials
journal, February 2008

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Thermodynamics of the Ce $γ – α$ transition: Density-functional study
journal, September 2008

Elastic properties of the Zintl ferromagnet Yb $_{14}$ MnSb $_{11}$
journal, July 2012

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

First-principles lattice dynamics and heat capacity of BiFeO3
journal, June 2011

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system
journal, February 2018

First-principles calculations of lattice dynamics and thermal properties of polar solids
journal, May 2016

Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb ₁₄ MnSb ₁₁
journal, August 2011

Mean-field potential approach to thermodynamic properties of metal: Al as a prototype
journal, July 2000

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys
journal, January 2018

First-principles calculations and thermodynamic modeling of the Yb-Ni binary system
journal, December 2017

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Thermodynamic and transport properties of single-crystal ${Yb}_{14} {MnSb}_{11}$
journal, June 1999

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004

Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa
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Observation of the spin Seebeck effect
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