High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Toher, Cormac; Plata, Jose J.; Levy, Ohad; de Jong, Maarten; Asta, Mark; Nardelli, Marco Buongiorno; Curtarolo, Stefano

doi:10.1103/PhysRevB.90.174107

Title: High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Journal Article · Wed Nov 12 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.174107· OSTI ID:1181485

Toher, Cormac; Plata, Jose J.; Levy, Ohad; de Jong, Maarten; Asta, Mark; Nardelli, Marco Buongiorno; Curtarolo, Stefano

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Grant/Contract Number:: AC02-05CH11231; EDCBEE

OSTI ID:: 1181485

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 90 Journal Issue: 17; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 203 works

Citation information provided by
Web of Science

References (59)

Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3 Blanco, M. A.; Pendás, A. Martín; Francisco, E. Journal of Molecular Structure: THEOCHEM, Vol. 368 https://doi.org/10.1016/S0166-1280(96)90571-0	journal	September 1996
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
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
Specific heat, Debye temperature, and related properties of compound semiconductors AIIBIVC2v Bohmhammel, K.; Deus, P.; Schneider, H. A. Physica Status Solidi (a), Vol. 65, Issue 2 https://doi.org/10.1002/pssa.2210650220	journal	June 1981
Lattice thermal conductivity of semiconductors: A chemical bond approach Spitzer, D. P. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 1 https://doi.org/10.1016/0022-3697(70)90284-2	journal	January 1970
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
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
Thermoelectric properties of pure and doped FeMSb (M=V,Nb) Young, D. P.; Khalifah, P.; Cava, R. J. Journal of Applied Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.371863	journal	January 2000
Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons Wee, Daehyun; Kozinsky, Boris; Pavan, Barbara Journal of Electronic Materials, Vol. 41, Issue 6 https://doi.org/10.1007/s11664-011-1833-4	journal	December 2011
Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge Ward, A.; Broido, D. A. Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085205	journal	February 2010
Elastic Constants of Hexagonal BeO, ZnS, and CdSe Cline, Carl F.; Dunegan, Harold L.; Henderson, Glenn W. Journal of Applied Physics, Vol. 38, Issue 4 https://doi.org/10.1063/1.1709787	journal	March 1967
Electrons and Phonons Ziman, J. M. https://doi.org/10.1093/acprof:oso/9780198507796.001.0001	book	January 2001
The preparation and properties of ZnSiAs2, ZnGeP2 and CdGeP2 semiconducting compounds Masumoto, K.; Isomura, S.; Goto, W. Journal of Physics and Chemistry of Solids, Vol. 27, Issue 11-12 https://doi.org/10.1016/0022-3697(66)90124-7	journal	November 1966
Thermal properties of indium nitride Krukowski, S.; Witek, A.; Adamczyk, J. Journal of Physics and Chemistry of Solids, Vol. 59, Issue 3 https://doi.org/10.1016/S0022-3697(97)00222-9	journal	March 1998
Thermoelectric properties of semimetallic (Zr, Hf)CoSb half-Heusler phases Xia, Y.; Bhattacharya, S.; Ponnambalam, V. Journal of Applied Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.1305829	journal	August 2000
Thermoelectric Properties of (Ti,Zr,Hf)CoSb Type Half-Heusler Compounds Sekimoto, Takeyuki; Kurosaki, Ken; Muta, Hiroaki MATERIALS TRANSACTIONS, Vol. 46, Issue 7 https://doi.org/10.2320/matertrans.46.1481	journal	January 2005
Study of the Thermoelectric Properties of Lead Selenide Doped with Boron, Gallium, Indium, or Thallium Zhang, Qian; Cao, Feng; Lukas, Kevin Journal of the American Chemical Society, Vol. 134, Issue 42 https://doi.org/10.1021/ja307910u	journal	October 2012
Lattice Thermal Conductivity of Mercury Selenide Whitsett, Charles R.; Nelson, Donald A.; Broerman, J. G. Physical Review B, Vol. 7, Issue 10 https://doi.org/10.1103/PhysRevB.7.4625	journal	May 1973
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Debye temperatures and cohesive properties Abrahams, S. C.; Hsu, F. S. L. The Journal of Chemical Physics, Vol. 63, Issue 3 https://doi.org/10.1063/1.431443	journal	August 1975
Thermal conductivity of SnO ₂ single crystals Turkes, P.; Pluntke, Ch; Helbig, R. Journal of Physics C: Solid State Physics, Vol. 13, Issue 26 https://doi.org/10.1088/0022-3719/13/26/015	journal	September 1980
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium Taylor, Richard H.; Rose, Frisco; Toher, Cormac Computational Materials Science, Vol. 93 https://doi.org/10.1016/j.commatsci.2014.05.014	journal	October 2014
Thermal Conductivity of MgO, ${Al}_{2}$ $O_{3}$ , Mg ${Al}_{2}$ $O_{4}$ , and ${Fe}_{3}$ $O_{4}$ Crystals from 3° to 300°K Slack, Glen A. Physical Review, Vol. 126, Issue 2 https://doi.org/10.1103/PhysRev.126.427	journal	April 1962
Specific heat of ${Cr}_{2}$ $O_{3}$ near the Néel temperature Bruce, Richard H.; Cannell, David S. Physical Review B, Vol. 15, Issue 9 https://doi.org/10.1103/PhysRevB.15.4451	journal	May 1977
Thermal conductivity of rock-forming minerals Horai, Ki-iti Journal of Geophysical Research, Vol. 76, Issue 5 https://doi.org/10.1029/JB076i005p01278	journal	February 1971
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
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
Phonon engineering through crystal chemistry Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm11754h	journal	January 2011
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model Blanco, M. A.; Francisco, E.; Luaña, V. Computer Physics Communications, Vol. 158, Issue 1 https://doi.org/10.1016/j.comphy.2003.12.001	journal	March 2004
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
High temperature thermoelectric properties of CoTiSb half-Heusler compounds Kawaharada, Yoshiyuki; Kurosaki, Ken; Muta, Hiroaki Journal of Alloys and Compounds, Vol. 384, Issue 1-2 https://doi.org/10.1016/j.jallcom.2004.04.096	journal	December 2004
Model for Lattice Thermal Conductivity at Low Temperatures Callaway, Joseph Physical Review, Vol. 113, Issue 4 https://doi.org/10.1103/PhysRev.113.1046	journal	February 1959
Transport properties of pure and doped M NiSn ( M =Zr, Hf) Uher, C.; Yang, J.; Hu, S. Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8615	journal	April 1999
High Thermal Conductivity Materials Watari, Koji; Shinde, Subhash L. MRS Bulletin, Vol. 26, Issue 6 https://doi.org/10.1557/mrs2001.113	journal	June 2001
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
Thermal conductivity of diamond nanowires from first principles Li, Wu; Mingo, Natalio; Lindsay, L. Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195436	journal	May 2012
Efficient dopants for ZrNiSn-based thermoelectric materials Hohl, Heinrich; Ramirez, Art P.; Goldmann, Claudia Journal of Physics: Condensed Matter, Vol. 11, Issue 7 https://doi.org/10.1088/0953-8984/11/7/004	journal	January 1999
Modeling the thermal conductivities of the zinc antimonides ZnSb and Zn $_{4}$ Sb $_{3}$ Bjerg, Lasse; Iversen, Bo B.; Madsen, Georg K. H. Physical Review B, Vol. 89, Issue 2 https://doi.org/10.1103/PhysRevB.89.024304	journal	January 2014
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Room-Temperature Thermal Conductivity and Grüneisen Parameter of the I–III–VI2 Chalcopyrite Compounds Rincón, C.; Valeri-Gil, M. L.; Wasim, S. M. Physica Status Solidi (a), Vol. 147, Issue 2 https://doi.org/10.1002/pssa.2211470212	journal	February 1995
Thermal conductivities of some novel nonlinear optical materials Beasley, J. Donald Applied Optics, Vol. 33, Issue 6 https://doi.org/10.1364/AO.33.001000	journal	January 1994
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 111, Issue 2, Article No. 025901 https://doi.org/10.1103/PhysRevLett.111.025901	journal	July 2013
Thermal expansion of some diamondlike crystals Slack, Glen A.; Bartram, S. F. Journal of Applied Physics, Vol. 46, Issue 1 https://doi.org/10.1063/1.321373	journal	January 1975
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
The Design of Rewritable Ultrahigh Density Scanning-Probe Phase-Change Memories Wright, C. David.; Wang, Lei; Shah, Purav IEEE Transactions on Nanotechnology, Vol. 10, Issue 4 https://doi.org/10.1109/TNANO.2010.2089638	journal	July 2011
Influence of Ball-Milling, Nanostructuring, and Ag Inclusions on Thermoelectric Properties of ZnSb Böttger, P. H. Michael; Valset, Kjetil; Deledda, Stefano Journal of Electronic Materials, Vol. 39, Issue 9 https://doi.org/10.1007/s11664-010-1269-2	journal	June 2010
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
Specific heat, debye temperature, and belated properties of chalcopyrite semiconducting compounds CuGaSe2, CuGaTe2, and CuInTe2 Bohmhammel, K.; Deus, P.; Kühn, G. physica status solidi (a), Vol. 71, Issue 2 https://doi.org/10.1002/pssa.2210710225	journal	June 1982
Thermal conductivity of bulk and nanowire InAs, AlN, and BeO polymorphs from first principles Li, Wu; Mingo, Natalio Journal of Applied Physics, Vol. 114, Issue 18 https://doi.org/10.1063/1.4827419	journal	November 2013
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
The intrinsic thermal conductivity of AIN Slack, Glen A.; Tanzilli, R. A.; Pohl, R. O. Journal of Physics and Chemistry of Solids, Vol. 48, Issue 7 https://doi.org/10.1016/0022-3697(87)90153-3	journal	January 1987
Zero-point and isotope shifts: Relation to thermal shifts Allen, Philip B. Philosophical Magazine B, Vol. 70, Issue 3 https://doi.org/10.1080/01418639408240227	journal	September 1994
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling Carrete, Jesús; Li, Wu; Mingo, Natalio Physical Review X, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevX.4.011019	journal	February 2014
Ab initio calculation of the linewidth of various phonon modes in germanium and silicon Deinzer, G.; Birner, G.; Strauch, D. Physical Review B, Vol. 67, Issue 14 https://doi.org/10.1103/PhysRevB.67.144304	journal	April 2003
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study Carrete, Jesús; Mingo, Natalio; Wang, Shidong Advanced Functional Materials, Vol. 24, Issue 47 https://doi.org/10.1002/adfm.201401201	journal	September 2014

Similar Records

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites

Journal Article · Wed Dec 21 00:00:00 EST 2016 · Physical Review. X · OSTI ID:1181485

van Roekeghem, Ambroise; Carrete, Jesús; Oses, Corey; +2 more

High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

Journal Article · Fri Jan 20 00:00:00 EST 2023 · npj Computational Materials · OSTI ID:1181485

Islamov, Meiirbek; Babaei, Hasan; Anderson, Ryther; +5 more

Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

Journal Article · Fri Mar 04 00:00:00 EST 2022 · Journal of Materials Science · OSTI ID:1181485

Mannodi-Kanakkithodi, Arun; Chan, Maria K. Y.

Title: High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Citation Formats

References (59)

Similar Records

Related Subjects