Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Zhou, Fei; Nielson, Weston; Xia, Yi; Ozoliņš, Vidvuds

doi:10.1103/PhysRevLett.113.185501

Title: Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Journal Article · Wed Oct 01 00:00:00 EDT 2014 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.113.185501· OSTI ID:1165812

Zhou, Fei ^[1]; Nielson, Weston ^[2]; Xia, Yi ^[2]; Ozoliņš, Vidvuds ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Los Angeles, CA (United States)

First-principles prediction of lattice thermal conductivity κ_L of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu₁₂Sb₄S₁₃, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κ_L to values near the amorphous limit.

View Journal Article

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: DMR-1106024; SC0001054; AC52-07NA27344; AC02-05CH11231.

OSTI ID:: 1165812

Journal Information:: Physical Review Letters, Vol. 113, Issue 18; ISSN 0031-9007: PRLTAO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (45)

Dynamical Theory of Crystal Lattices Born, Max; Huang, Kun; Lax, M. American Journal of Physics, Vol. 23, Issue 7 https://doi.org/10.1119/1.1934059	journal	October 1955
Charge Density and Structural Properties of Covalent Semiconductors Wendel, H.; Martin, Richard M. Physical Review Letters, Vol. 40, Issue 14 https://doi.org/10.1103/PhysRevLett.40.950	journal	April 1978
Vibrational frequencies via total-energy calculations. Applications to transition metals Ho, K. -M.; Fu, C. L.; Harmon, B. N. Physical Review B, Vol. 29, Issue 4 https://doi.org/10.1103/PhysRevB.29.1575	journal	February 1984
Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties Kunc, K.; Martin, Richard M. Physical Review Letters, Vol. 48, Issue 6 https://doi.org/10.1103/PhysRevLett.48.406	journal	February 1982
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Perspectives on thermoelectrics: from fundamentals to device applications Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S. Energy Environ. Sci., Vol. 5, Issue 1, p. 5147-5162 https://doi.org/10.1039/c1ee02497c	journal	January 2012
On the evaluation of phonon widths and shifts Maradudin, A. A.; Fein, A. E.; Vineyard, G. H. physica status solidi (b), Vol. 2, Issue 11 https://doi.org/10.1002/pssb.19620021106	journal	January 1962
Beyond the isotropic-model approximation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physical Review B, Vol. 53, Issue 14 https://doi.org/10.1103/PhysRevB.53.9064	journal	April 1996
Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory Debernardi, Alberto; Baroni, Stefano; Molinari, Elisa Physical Review Letters, Vol. 75, Issue 9 https://doi.org/10.1103/PhysRevLett.75.1819	journal	August 1995
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.045901	journal	January 2011
Heat transport in silicon from first-principles calculations Esfarjani, Keivan; Chen, Gang; Stokes, Harold T. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085204	journal	August 2011
Lower limit to the thermal conductivity of disordered crystals Cahill, David G.; Watson, S. K.; Pohl, R. O. Physical Review B, Vol. 46, Issue 10, p. 6131-6140 https://doi.org/10.1103/PhysRevB.46.6131	journal	September 1992
Lone pair electrons minimize lattice thermal conductivity Nielsen, Michele D.; Ozolins, Vidvuds; Heremans, Joseph P. Energy Environ. Sci., Vol. 6, Issue 2 https://doi.org/10.1039/c2ee23391f	journal	January 2013
Density-functional approach to nonlinear-response coefficients of solids Gonze, X.; Vigneron, J. -P. Physical Review B, Vol. 39, Issue 18 https://doi.org/10.1103/PhysRevB.39.13120	journal	June 1989
An Introduction To Compressive Sampling Candes, E. J.; Wakin, M. B. IEEE Signal Processing Magazine, Vol. 25, Issue 2 https://doi.org/10.1109/MSP.2007.914731	journal	March 2008
Method to extract anharmonic force constants from first principles calculations Esfarjani, Keivan; Stokes, Harold T. Physical Review B, Vol. 77, Issue 14 https://doi.org/10.1103/PhysRevB.77.144112	journal	April 2008
Temperature-dependent effective third-order interatomic force constants from first principles Hellman, Olle; Abrikosov, I. A. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144301	journal	October 2013
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
Compressive sensing as a paradigm for building physics models Nelson, Lance J.; Hart, Gus L. W.; Zhou, Fei Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035125	journal	January 2013
Cluster expansion made easy with Bayesian compressive sensing Nelson, Lance J.; Ozoliņš, Vidvuds; Reese, C. Shane Physical Review B, Vol. 88, Issue 15 https://doi.org/10.1103/PhysRevB.88.155105	journal	October 2013
Decoding by Linear Programming Candes, E. J.; Tao, T. IEEE Transactions on Information Theory, Vol. 51, Issue 12 https://doi.org/10.1109/TIT.2005.858979	journal	December 2005
Stable signal recovery from incomplete and inaccurate measurements Candès, Emmanuel J.; Romberg, Justin K.; Tao, Terence Communications on Pure and Applied Mathematics, Vol. 59, Issue 8, p. 1207-1223 https://doi.org/10.1002/cpa.20124	journal	January 2006
Robust uncertainty principles: exact signal reconstruction from highly incomplete frequency information Candes, E.J.; Romberg, J.; Tao, T. IEEE Transactions on Information Theory, Vol. 52, Issue 2, p. 489-509 https://doi.org/10.1109/TIT.2005.862083	journal	February 2006
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
Uncertainty principles and ideal atomic decomposition Donoho, D. L.; Huo, X. IEEE Transactions on Information Theory, Vol. 47, Issue 7 https://doi.org/10.1109/18.959265	journal	January 2001
Generalized Gradient Approximation Made Simple 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	journal	October 1996
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
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
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point Glassbrenner, C. J.; Slack, Glen A. Physical Review, Vol. 134, Issue 4A https://doi.org/10.1103/PhysRev.134.A1058	journal	May 1964
Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids Green, Melville S. The Journal of Chemical Physics, Vol. 22, Issue 3 https://doi.org/10.1063/1.1740082	journal	March 1954
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems Kubo, Ryogo Journal of the Physical Society of Japan, Vol. 12, Issue 6 https://doi.org/10.1143/JPSJ.12.570	journal	June 1957
A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity Müller-Plathe, Florian The Journal of Chemical Physics, Vol. 106, Issue 14 https://doi.org/10.1063/1.473271	journal	April 1997
Homogeneous NEMD algorithm for thermal conductivity—Application of non-canonical linear response theory Evans, Denis J. Physics Letters A, Vol. 91, Issue 9 https://doi.org/10.1016/0375-9601(82)90748-4	journal	October 1982
Thermal conductivity and heat capacity of solid NaCl and NaI under pressure Håkansson, B.; Andersson, P. Journal of Physics and Chemistry of Solids, Vol. 47, Issue 4 https://doi.org/10.1016/0022-3697(86)90025-9	journal	January 1986
Low Temperature System for Thermal Conductivity Measurements Klein, Miles V.; Caldwell, R. F. Review of Scientific Instruments, Vol. 37, Issue 10 https://doi.org/10.1063/1.1719962	journal	October 1966
Thermal Conductivity of Eight Halide Crystals in the Temperature Range 220°K to 390°K McCarthy, Kathryn A.; Ballard, Stanley S. Journal of Applied Physics, Vol. 31, Issue 8 https://doi.org/10.1063/1.1735853	journal	August 1960
High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites Lu, Xu; Morelli, Donald T.; Xia, Yi Advanced Energy Materials, Vol. 3, Issue 3, p. 342-348 https://doi.org/10.1002/aenm.201200650	journal	October 2012
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
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
Heat transport in silicon from first principles calculations Esfarjani, Keivan; Chen, Gang; Stokes, Harold T. arXiv https://doi.org/10.48550/arxiv.1107.5288	text	January 2011
Cluster expansion made easy with Bayesian compressive sensing Nelson, Lance J.; Ozolins, Vidvuds; Reese, Shane arXiv https://doi.org/10.48550/arxiv.1307.2938	text	January 2013
Robust Uncertainty Principles: Exact Signal Reconstruction from Highly Incomplete Frequency Information Candes, Emmanuel; Romberg, Justin; Tao, Terence arXiv https://doi.org/10.48550/arxiv.math/0409186	preprint	January 2004

Cited By (63)

Retreat from Stress: Rattling in a Planar Coordination Suekuni, Koichiro; Lee, Chul Ho; Tanaka, Hiromi I. Advanced Materials, Vol. 30, Issue 13 https://doi.org/10.1002/adma.201706230	journal	February 2018
The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning Eriksson, Fredrik; Fransson, Erik; Erhart, Paul Advanced Theory and Simulations, Vol. 2, Issue 5 https://doi.org/10.1002/adts.201800184	journal	February 2019
Slow thermal equilibration in methylammonium lead iodide revealed by transient mid-infrared spectroscopy Guo, Peijun; Gong, Jue; Sadasivam, Sridhar Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05015-9	journal	July 2018
Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity He, Jiangang; Xia, Yi; Naghavi, S. Shahab Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08542-1	journal	February 2019
Empirical interatomic potentials optimized for phonon properties Rohskopf, Andrew; Seyf, Hamid R.; Gordiz, Kiarash npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0026-y	journal	July 2017
Phonon and magnetic structure in δ-plutonium from density-functional theory Söderlind, Per; Zhou, F.; Landa, A. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep15958	journal	October 2015
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment Chen, Wei; Pöhls, Jan-Hendrik; Hautier, Geoffroy Journal of Materials Chemistry C, Vol. 4, Issue 20 https://doi.org/10.1039/c5tc04339e	journal	January 2016
SnSe: a remarkable new thermoelectric material Zhao, Li-Dong; Chang, Cheng; Tan, Gangjian Energy & Environmental Science, Vol. 9, Issue 10 https://doi.org/10.1039/c6ee01755j	journal	January 2016
Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene Peng, Bo; Zhang, Hao; Shao, Hezhu Journal of Materials Chemistry A, Vol. 6, Issue 5 https://doi.org/10.1039/c7ta09480a	journal	January 2018
SnO as a potential oxide thermoelectric candidate Miller, Samuel A.; Gorai, Prashun; Aydemir, Umut Journal of Materials Chemistry C, Vol. 5, Issue 34 https://doi.org/10.1039/c7tc01623a	journal	January 2017
High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons Shen, Xingchen; Xia, Yi; Wang, Guiwen Journal of Materials Chemistry A, Vol. 6, Issue 48 https://doi.org/10.1039/c8ta08448c	journal	January 2018
Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides Kuo, Jimmy Jiahong; Aydemir, Umut; Pöhls, Jan-Hendrik Journal of Materials Chemistry A, Vol. 7, Issue 6 https://doi.org/10.1039/c8ta09660k	journal	January 2019
First-principles calculations of thermal transport properties in MoS ₂ /MoSe ₂ bilayer heterostructure Ma, Jiang-Jiang; Zheng, Jing-Jing; Zhu, Xue-Liang Physical Chemistry Chemical Physics, Vol. 21, Issue 20 https://doi.org/10.1039/c9cp01702j	journal	January 2019
Promoted high temperature carrier mobility and thermoelectric performance of InTe enabled by altering scattering mechanism Zhu, Huaxing; Zhang, Bin; Wang, Guiwen Journal of Materials Chemistry A, Vol. 7, Issue 19 https://doi.org/10.1039/c9ta00475k	journal	January 2019
Research Update: Cu–S based synthetic minerals as efficient thermoelectric materials at medium temperatures Suekuni, Koichiro; Takabatake, Toshiro APL Materials, Vol. 4, Issue 10 https://doi.org/10.1063/1.4955398	journal	October 2016
Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X. The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5001208	journal	March 2018
Lattice thermal transport in group II-alloyed PbTe Xia, Yi; Hodges, James M.; Kanatzidis, Mercouri G. Applied Physics Letters, Vol. 112, Issue 18 https://doi.org/10.1063/1.5002587	journal	April 2018
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity Xia, Yi Applied Physics Letters, Vol. 113, Issue 7 https://doi.org/10.1063/1.5040887	journal	August 2018
Anharmonic stabilization and lattice heat transport in rocksalt β -GeTe Xia, Yi; Chan, Maria K. Y. Applied Physics Letters, Vol. 113, Issue 19 https://doi.org/10.1063/1.5048814	journal	November 2018
Enhanced thermoelectric performance in single-crystal-like semiconducting flexible GaAs films Singh, S.; Dutta, P.; Rathi, M. APL Materials, Vol. 7, Issue 3 https://doi.org/10.1063/1.5086061	journal	March 2019
First-principles assessment of thermoelectric properties of CuFeS2 Park, Junsoo; Xia, Yi; Ozoliņš, Vidvuds Journal of Applied Physics, Vol. 125, Issue 12 https://doi.org/10.1063/1.5088165	journal	March 2019
Perspective on ab initio phonon thermal transport Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea Journal of Applied Physics, Vol. 126, Issue 5 https://doi.org/10.1063/1.5108651	journal	August 2019
First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review Lindsay, Lucas Nanoscale and Microscale Thermophysical Engineering, Vol. 20, Issue 2 https://doi.org/10.1080/15567265.2016.1218576	journal	April 2016
First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors Zhou, Jiawei; Liao, Bolin; Chen, Gang Semiconductor Science and Technology, Vol. 31, Issue 4 https://doi.org/10.1088/0268-1242/31/4/043001	journal	March 2016
Quaternary compounds Ag ₂ XYSe ₄ (X = Ba, Sr; Y = Sn, Ge) as novel potential thermoelectric materials Hong, A. J.; Yuan, C. L.; Liu, J-M Journal of Physics D: Applied Physics, Vol. 53, Issue 11 https://doi.org/10.1088/1361-6463/ab6056	journal	January 2020
Learning physical descriptors for materials science by compressed sensing Ghiringhelli, Luca M.; Vybiral, Jan; Ahmetcik, Emre New Journal of Physics, Vol. 19, Issue 2 https://doi.org/10.1088/1367-2630/aa57bf	journal	February 2017
High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in ${Ba}_{2} Bi Au$ Park, Junsoo; Xia, Yi; Ozoliņš, Vidvuds Physical Review Applied, Vol. 11, Issue 1 https://doi.org/10.1103/physrevapplied.11.014058	journal	January 2019
Group theoretical approach to computing phonons and their interactions Fu, Lyuwen; Kornbluth, Mordechai; Cheng, Zhengqian Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/physrevb.100.014303	journal	July 2019
Machine learning the density functional theory potential energy surface for the inorganic halide perovskite ${CsPbBr}_{3}$ Thomas, John C.; Bechtel, Jonathon S.; Natarajan, Anirudh Raju Physical Review B, Vol. 100, Issue 13 https://doi.org/10.1103/physrevb.100.134101	journal	October 2019
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184308	journal	November 2019
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions Zhou, Fei; Sadigh, Babak; Åberg, Daniel Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184309	journal	November 2019
Self-consistent phonon calculations of lattice dynamical properties in cubic ${SrTiO}_{3}$ with first-principles anharmonic force constants Tadano, Terumasa; Tsuneyuki, Shinji Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/physrevb.92.054301	journal	August 2015
Structural phase transition and phonon instability in ${Cu}_{12} {Sb}_{4} S_{13}$ May, A. F.; Delaire, O.; Niedziela, J. L. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/physrevb.93.064104	journal	February 2016
Effect of Van Hove singularities on high- $T_{c}$ superconductivity in $H_{3} S$ Sano, Wataru; Koretsune, Takashi; Tadano, Terumasa Physical Review B, Vol. 93, Issue 9 https://doi.org/10.1103/physrevb.93.094525	journal	March 2016
Anomalous thermal conductivity and suppression of negative thermal expansion in ${ScF}_{3}$ van Roekeghem, Ambroise; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 94, Issue 2 https://doi.org/10.1103/physrevb.94.020303	journal	July 2016
Effects of strain on the stability of tetragonal ${ZrO}_{2}$ Chen, Min-Hua; Thomas, John C.; Natarajan, Anirudh Raju Physical Review B, Vol. 94, Issue 5 https://doi.org/10.1103/physrevb.94.054108	journal	August 2016
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium Kadkhodaei, Sara; Hong, Qi-Jun; van de Walle, Axel Physical Review B, Vol. 95, Issue 6 https://doi.org/10.1103/physrevb.95.064101	journal	February 2017
Representation of compounds for machine-learning prediction of physical properties Seko, Atsuto; Hayashi, Hiroyuki; Nakayama, Keita Physical Review B, Vol. 95, Issue 14 https://doi.org/10.1103/physrevb.95.144110	journal	April 2017
First-principles Green-Kubo method for thermal conductivity calculations Kang, Jun; Wang, Lin-Wang Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/physrevb.96.020302	journal	July 2017
Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: An application to graphene Lee, Ching Hua; Gan, Chee Kwan Physical Review B, Vol. 96, Issue 3 https://doi.org/10.1103/physrevb.96.035105	journal	July 2017
Exploring a potential energy surface by machine learning for characterizing atomic transport Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya Physical Review B, Vol. 97, Issue 12 https://doi.org/10.1103/physrevb.97.125124	journal	March 2018
Unified first-principles theory of thermal properties of insulators Ravichandran, Navaneetha K.; Broido, David Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/physrevb.98.085205	journal	August 2018
Origin of the transition entropy in vanadium dioxide Mellan, Thomas A.; Wang, Hao; Schwingenschlögl, Udo Physical Review B, Vol. 99, Issue 6 https://doi.org/10.1103/physrevb.99.064113	journal	February 2019
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential Seko, Atsuto; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 99, Issue 21 https://doi.org/10.1103/physrevb.99.214108	journal	June 2019
Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation Glensk, A.; Grabowski, B.; Hickel, T. Physical Review Letters, Vol. 114, Issue 19 https://doi.org/10.1103/physrevlett.114.195901	journal	May 2015
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki Physical Review Letters, Vol. 115, Issue 20 https://doi.org/10.1103/physrevlett.115.205901	journal	November 2015
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/physrevlett.117.046602	journal	July 2016
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles Tadano, Terumasa; Tsuneyuki, Shinji Physical Review Letters, Vol. 120, Issue 10 https://doi.org/10.1103/physrevlett.120.105901	journal	March 2018
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio Glensk, Albert; Grabowski, Blazej; Hickel, Tilmann Physical Review Letters, Vol. 123, Issue 23 https://doi.org/10.1103/physrevlett.123.235501	journal	December 2019
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline ${Tl}_{3} {VSe}_{4}$ Xia, Yi; Pal, Koushik; He, Jiangang Physical Review Letters, Vol. 124, Issue 6 https://doi.org/10.1103/physrevlett.124.065901	journal	February 2020
First-principles simulations of heat transport Puligheddu, Marcello; Gygi, Francois; Galli, Giulia Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/physrevmaterials.1.060802	journal	November 2017
First-principles study of phonon anharmonicity and negative thermal expansion in ${ScF}_{3}$ Oba, Yusuke; Tadano, Terumasa; Akashi, Ryosuke Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/physrevmaterials.3.033601	journal	March 2019
Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches Puligheddu, Marcello; Xia, Yi; Chan, Maria Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.085401	journal	August 2019
Promising thermoelectric materials of Cu 3 VX 4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels Liu, Xiao-Peng; Feng, Zhen-Zhen; Guo, Shu-Ping International Journal of Modern Physics C, Vol. 30, Issue 08 https://doi.org/10.1142/s0129183119500451	journal	August 2019
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi American Physical Society https://doi.org/10.5451/unibas-ep53943	text	January 2016
Phonon lifetimes throughout the Brillouin zone at elevated temperatures from experiment and ab Initio Glensk, Albert; Grabowski, Blazej; Hickel, Tilmann Universität Stuttgart https://doi.org/10.18419/opus-11337	collection	January 2019
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki arXiv https://doi.org/10.48550/arxiv.1506.06439	text	January 2015
Representation of compounds for machine-learning prediction of physical properties Seko, Atsuto; Hayashi, Hiroyuki; Nakayama, Keita arXiv https://doi.org/10.48550/arxiv.1611.08645	text	January 2016
Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: an application to graphene Lee, Ching Hua; Gan, Chee Kwan arXiv https://doi.org/10.48550/arxiv.1705.04668	text	January 2017
Lattice thermal transport in group II-alloyed PbTe Xia, Yi; Hodges, James M.; Kanatzidis, Mercouri G. arXiv https://doi.org/10.48550/arxiv.1712.01926	text	January 2017
Compressive sensing lattice dynamics. I. General formalism Zhou, Fei; Nielson, Weston; Xia, Yi arXiv https://doi.org/10.48550/arxiv.1805.08904	text	January 2018
The hiphive package for the extraction of high-order force constants by machine learning Eriksson, Fredrik; Fransson, Erik; Erhart, Paul arXiv https://doi.org/10.48550/arxiv.1811.09267	text	January 2018
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential Seko, Atsuto; Togo, Atsushi; Tanaka, Isao arXiv https://doi.org/10.48550/arxiv.1901.02118	text	January 2019

Similar Records

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Journal Article · Mon Oct 27 00:00:00 EDT 2014 · Physical Review Letters · OSTI ID:1165812

Zhou, Fei; Nielson, Weston; Xia, Yi; +1 more

Compressive sensing lattice dynamics. I. General formalism

Journal Article · Wed Nov 20 00:00:00 EST 2019 · Physical Review B · OSTI ID:1165812

Zhou, Fei; Nielson, Weston; Xia, Yi; +1 more

Automating Anharmonic Lattice Thermal Conductivity Calculations using Compressed Sensing Lattice Dynamics [Poster]

Conference · Wed Aug 07 00:00:00 EDT 2019 · OSTI ID:1165812

Chang, Rees; Park, Junsoo; Ganose, Alex; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Citation Formats

References (45)

Cited By (63)

Similar Records

Related Subjects