Anharmonic properties in Mg2X (X=C,Si,Ge,Sn,Pb) from first-principles calculations

Chernatynskiy, Aleksandr; Phillpot, Simon R.

doi:10.1103/PhysRevB.92.064303

Title: Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations

Journal Article · 07 August 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI: https://doi.org/10.1103/PhysRevB.92.064303 · OSTI ID:1369977

Chernatynskiy, Aleksandr ^[1]; Phillpot, Simon R. ^[1]

Univ. of Florida, Gainesville, FL (United States)

Thermal conductivity reduction is one of the potential routes to improve the performance of thermoelectric materials. Yet, detailed understanding of the thermal transport of many promising materials is still missing. In this paper, we employ electronic-structure calculations at the level of density functional theory to elucidate thermal transport properties of the Mg₂X (X = C , Si, Ge, Sn, and Pb) family of compounds, which includes M g 2 Si , a material already identified as a potential thermoelectric. All these materials crystallize into the same antifluorite structure. Systematic trends in the anharmonic properties of these materials are presented and examined. These calculations indicate that the reduction in the group velocity is the main driver of the thermal conductivity trend in these materials, as the phonon lifetimes in these compounds are very similar. We also examine the limits of the applicability of perturbation theory to study the effect of point defects on thermal transport and find that it is in good agreement with experiment in a wide range of scattering parameter values. The thermal conductivity of the recently synthesized Mg₂C is computed and predicted to be 34 W/mK at 300°C.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials Science of Nuclear Fuel (CMSNF)

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

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1369977

Alternate ID(s):: OSTI ID: 1209188

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 6; Related Information: CMSNF partners with Idaho National Laboratory (lead); Colorado School of Mines; University of Florida; Oak Ridge National Laboratory; Purdue University; University of Wisconsin at Madison; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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References (60)

Density-Functional Perturbation Theory for Quasi-Harmonic Calculations Baroni, S.; Giannozzi, P.; Isaev, E. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.3	journal	January 2010
Anharmonic effects in Mg2X (X = Si, Ge, Sn) compounds studied by Raman spectroscopy Raptis, Y. S.; Kourouklis, G. A.; Anastassakis, E. Journal de Physique, Vol. 48, Issue 2 https://doi.org/10.1051/jphys:01987004802023900	journal	January 1987
Ab initio thermal transport in compound semiconductors Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165201	journal	April 2013
Lattice thermal conductivity of MgO at conditions of Earth's interior Tang, X.; Dong, J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 10 https://doi.org/10.1073/pnas.0907194107	journal	February 2010
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Lattice Dynamics of Mg 2 Pb at Room Temperature Wakabayashi, N.; Ahmad, A. A. Z.; Shanks, H. R. Physical Review B, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevB.5.2103	journal	March 1972
Highly effective Mg 2 Si 1 − x Sn x thermoelectrics Zaitsev, V. K.; Fedorov, M. I.; Gurieva, E. A. Physical Review B, Vol. 74, Issue 4 https://doi.org/10.1103/PhysRevB.74.045207	journal	July 2006
Phonon-Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-Based Methods Chernatynskiy, Aleksandr; Turney, Joseph E.; McGaughey, Alan J. H. Journal of the American Ceramic Society, Vol. 94, Issue 10 https://doi.org/10.1111/j.1551-2916.2011.04743.x	journal	July 2011
Elastic constants and calculated lattice vibration frequencies of Mg2Sn Davis, L. C.; Whitten, W. B.; Danielson, G. C. Journal of Physics and Chemistry of Solids, Vol. 28, Issue 3 https://doi.org/10.1016/0022-3697(67)90311-3	journal	March 1967
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Lattice dynamics of magnesium stannide at room temperature Kearney, R. J.; Worlton, T. G.; Schmunk, R. E. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 5 https://doi.org/10.1016/0022-3697(70)90318-5	journal	May 1970
Bonding in Mg2Si Studied with X-ray Photoelectron Spectroscopy van Buuren, M. R. J.; Voermans, F.; vanKempen, H. The Journal of Physical Chemistry, Vol. 99, Issue 23 https://doi.org/10.1021/j100023a033	journal	June 1995
Bipolar Electronic Thermal Conductivity in Semimetals Gallo, C. F.; Miller, R. C.; Sutter, P. H. Journal of Applied Physics, Vol. 33, Issue 10 https://doi.org/10.1063/1.1728587	journal	October 1962
Lattice dynamics of Mg2Ge Chung, P. L.; Whitten, W. B.; Danielson, G. C. Journal of Physics and Chemistry of Solids, Vol. 26, Issue 12 https://doi.org/10.1016/0022-3697(65)90206-4	journal	December 1965
Melt growth and characterization of Mg2Si bulk crystals Tamura, Daiki; Nagai, Ryo; Sugimoto, Kazuhiro Thin Solid Films, Vol. 515, Issue 22 https://doi.org/10.1016/j.tsf.2007.02.065	journal	August 2007
In situ X-ray observation of phase transitions in under high pressure Hao, Jian; Zou, Bo; Zhu, Pinwen Solid State Communications, Vol. 149, Issue 17-18 https://doi.org/10.1016/j.ssc.2009.02.018	journal	May 2009
Synthesis of Mg ₂ C: A Magnesium Methanide Kurakevych, Oleksandr O.; Strobel, Timothy A.; Kim, Duck Young Angewandte Chemie International Edition, Vol. 52, Issue 34 https://doi.org/10.1002/anie.201303463	journal	July 2013
Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity of UO 2 by Neutron Scattering and Theory Pang, Judy W. L.; Buyers, William J. L.; Chernatynskiy, Aleksandr Physical Review Letters, Vol. 110, Issue 15 https://doi.org/10.1103/PhysRevLett.110.157401	journal	April 2013
Evaluation of computational techniques for solving the Boltzmann transport equation for lattice thermal conductivity calculations Chernatynskiy, Aleksandr; Phillpot, Simon R. Physical Review B, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevB.82.134301	journal	October 2010
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
First-principles studies of intrinsic point defects in magnesium silicide Kato, Akihiko; Yagi, Takeshi; Fukusako, Naoto Journal of Physics: Condensed Matter, Vol. 21, Issue 20 https://doi.org/10.1088/0953-8984/21/20/205801	journal	April 2009
Neutron scattering investigation of lattice dynamics and thermally induced disorder in the antifluorite Mg2Si Hutchings, M. Solid State Ionics, Vol. 28-30 https://doi.org/10.1016/0167-2738(88)90359-1	journal	September 1988
Phonon conduction in PbSe, PbTe, and PbTe 1 − x Se x from first-principles calculations Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.184303	journal	May 2012
Ab initio theory of the lattice thermal conductivity in diamond Ward, A.; Broido, D. A.; Stewart, Derek A. Physical Review B, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevB.80.125203	journal	September 2009
Phonon Transport Simulator (PhonTS) Chernatynskiy, Aleksandr; Phillpot, Simon R. Computer Physics Communications, Vol. 192 https://doi.org/10.1016/j.cpc.2015.01.008	journal	July 2015
First-principles investigation of the electronic and lattice vibrational properties of Mg 2 C Li, Tongwei; Ju, Weiwei; Liu, Huihui Computational Materials Science, Vol. 93 https://doi.org/10.1016/j.commatsci.2014.06.048	journal	October 2014
Thermal conductivity of argon at high pressure from first principles calculations Chernatynskiy, Aleksandr; Phillpot, Simon R. Journal of Applied Physics, Vol. 114, Issue 6 https://doi.org/10.1063/1.4817901	journal	August 2013
Direct Solution to the Linearized Phonon Boltzmann Equation Chaput, Laurent Physical Review Letters, Vol. 110, Issue 26 https://doi.org/10.1103/PhysRevLett.110.265506	journal	June 2013
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermal stability and elastic properties of Mg2X (X=Si, Ge, Sn, Pb) phases from first-principle calculations Zhou, Dianwu; Liu, Jinshui; Xu, Shaohua Computational Materials Science, Vol. 51, Issue 1 https://doi.org/10.1016/j.commatsci.2011.07.012	journal	January 2012
Raman Scattering in Mg 2 Si, Mg 2 Ge, and Mg 2 Sn Buchenauer, C. J.; Cardona, M. Physical Review B, Vol. 3, Issue 8 https://doi.org/10.1103/PhysRevB.3.2504	journal	April 1971
Studies on AB2-type intermetallic compounds, I. Mg2Ge and Mg2Sn: single-crystal structure refinement and ab initio calculations Grosch, Georg H.; Range, Klaus-Jürgen Journal of Alloys and Compounds, Vol. 235, Issue 2 https://doi.org/10.1016/0925-8388(95)02058-6	journal	March 1996
Thermoelectric Performance of Sb- and La-Doped Mg2Si0.5Ge0.5 Zhou, Xiaoyuan; Wang, Guoyu; Chi, Hang Journal of Electronic Materials, Vol. 41, Issue 6 https://doi.org/10.1007/s11664-012-2018-5	journal	March 2012
Lattice dynamics in intermetallic Mg ₂ Ge and Mg ₂ Si Bessas, D.; Simon, R. E.; Friese, K. Journal of Physics: Condensed Matter, Vol. 26, Issue 48 https://doi.org/10.1088/0953-8984/26/48/485401	journal	November 2014
Mechanochemical synthesis and thermoelectric properties of high quality magnesium silicide Bux, Sabah K.; Yeung, Michael T.; Toberer, Eric S. Journal of Materials Chemistry, Vol. 21, Issue 33 https://doi.org/10.1039/c1jm10827a	journal	January 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Thermodynamic properties of Mg2Si and Mg2Ge investigated by first principles method Wang, Hanfu; Jin, Hao; Chu, Weiguo Journal of Alloys and Compounds, Vol. 499, Issue 1 https://doi.org/10.1016/j.jallcom.2010.01.134	journal	June 2010
Simple view of the Mg 2 Si 1 − x Sn x phonon spectrum: Sn resonances and mean field Chaput, Laurent; Bourgeois, Julie; Prytuliak, Anastasiia Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevB.91.064304	journal	February 2015
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Thermal study of group II–IV semiconductors—I. Heat capacity of Mg2Ge in the range 5–300°K Gerstein, B. C.; Chung, P. L.; Danielson, G. C. Journal of Physics and Chemistry of Solids, Vol. 27, Issue 6-7 https://doi.org/10.1016/0022-3697(66)90091-6	journal	June 1966
Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 − x alloys from first principles Li, Wu; Lindsay, L.; Broido, D. A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174307	journal	November 2012
Debye temperatures of 24 cubic elements by three methods Konti, A.; Varshni, Y. P. Canadian Journal of Physics, Vol. 47, Issue 19 https://doi.org/10.1139/p69-255	journal	October 1969
Thermal conductivity of magnesium plumbide Martin, J. J.; Shanks, H. R. Journal of Applied Physics, Vol. 45, Issue 6 https://doi.org/10.1063/1.1663609	journal	June 1974
Thermal Study of Groups II—IV Semiconductors. Lattice Heat Capacities and Free Energies of Formation. Heat Capacity of Mg ₂ Si from 15°—300°K Gerstein, B. C.; Jelinek, F. J.; Habenschuss, M. The Journal of Chemical Physics, Vol. 47, Issue 6 https://doi.org/10.1063/1.1712243	journal	September 1967
Isotope scattering of large-wave-vector phonons in GaAs and InSb: Deformation-dipole and overlap-shell models Tamura, Shin-ichiro Physical Review B, Vol. 30, Issue 2 https://doi.org/10.1103/PhysRevB.30.849	journal	July 1984
Infrared Reflectivities of Magnesium Silicide, Germanide, and Stannide McWilliams, D.; Lynch, D. W. Physical Review, Vol. 130, Issue 6 https://doi.org/10.1103/PhysRev.130.2248	journal	June 1963
Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations Tani, Jun-ichi; Kido, Hiroyasu Computational Materials Science, Vol. 42, Issue 3 https://doi.org/10.1016/j.commatsci.2007.08.018	journal	May 2008
Effective charge on silicon atom in the metal silicides Mg 2 Si and CaSi Ishii, Hideshi; Matsuo, Shuji; Karimov, Pavel Physical Review B, Vol. 71, Issue 20 https://doi.org/10.1103/PhysRevB.71.205202	journal	May 2005
Magnetron Deposition of In Situ Thermoelectric Mg2Ge Thin Films Chuang, L.; Savvides, N.; Li, S. Journal of Electronic Materials, Vol. 38, Issue 7 https://doi.org/10.1007/s11664-009-0690-x	journal	February 2009
Thermal study of II–IV semiconductors: Heat capacity and thermodynamic functions of Mg2Pb from 5–300°K Schwartz, R. G.; Shanks, H.; Gerstein, B. C. Journal of Solid State Chemistry, Vol. 3, Issue 4 https://doi.org/10.1016/0022-4596(71)90099-5	journal	November 1971
Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study Viennois, Romain; Jund, Philippe; Colinet, Catherine Journal of Solid State Chemistry, Vol. 193 https://doi.org/10.1016/j.jssc.2012.04.048	journal	September 2012
X-Ray characteristic temperature and thermal expansion coefficient of Mg2Ge Dutchak, I. Ya.; Yarmolyuk, V. P. Soviet Physics Journal, Vol. 16, Issue 11 https://doi.org/10.1007/BF00889976	journal	November 1973
Lattice dynamics of magnesium stannide at room temperature Kearney, R. J.; Worlton, T. G.; Schmunk, R. E. Solid State Communications, Vol. 7, Issue 24 https://doi.org/10.1016/0038-1098(69)90304-4	journal	December 1969
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Synthesis of Mg ₂ C: A Magnesium Methanide Kurakevych, Oleksandr O.; Strobel, Timothy A.; Kim, Duck Young Angewandte Chemie, Vol. 125, Issue 34 https://doi.org/10.1002/ange.201303463	journal	July 2013
Elastic constants and calculated lattice vibration frequencies of Mg2Sn Davis, L. C.; Whitten, W. B.; Danielson, G. C. Solid State Communications, Vol. 4, Issue 11 https://doi.org/10.1016/0038-1098(66)90152-9	journal	November 1966
Ab initio theory of the lattice thermal conductivity in diamond Ward, Alister; Broido, David; Stewart, Derek A. Universität Regensburg https://doi.org/10.5283/epub.9466	text	January 2009

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Lattice dynamics and elasticity in thermoelectric Mg 2 Si 1 − x Sn x Klobes, Benedikt; de Boor, Johannes; Alatas, Ahmet Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/physrevmaterials.3.025404	journal	February 2019

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Title: Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations