ShengBTE: A solver of the Boltzmann transport equation for phonons

Computer Physics Communications

Volumn 185, Issue 6, 2014, Pages 1747-1758

  Li, Wu ^a   Carrete, Jesús ^a   Katcho, Nebil A ^a   Mingo, Natalio ^a  

^a CEA GRENOBLE   (France)

Author keywords

Boltzmann transport equation; Phonon; Thermal conductivity

Indexed keywords

ADAPTIVE ALGORITHMS; FORTRAN (PROGRAMMING LANGUAGE); NANOWIRES; OPEN SOURCE SOFTWARE; PERIODIC STRUCTURES; PHONONS; THERMAL CONDUCTIVITY;

AB INITIO CALCULATIONS; BOLTZMANN TRANSPORT EQUATION; CATALOGUE IDENTIFIERS; CONSERVATION OF ENERGY; DESIGN AND IMPLEMENTATIONS; DIFFUSIVE BOUNDARY CONDITIONS; GNU GENERAL PUBLIC LICENSE; LATTICE THERMAL CONDUCTIVITY;

ITERATIVE METHODS;

EID: 84901233974     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.02.015     Document Type: Article

References (67)

1. M. Zebarjadi, K. Esfarjani, M.S. Dresselhaus, Z.F. Ren, and G. Chen Perspectives on thermoelectrics: from fundamentals to device applications Energy Environ. Sci. 5 2012 5147 5162
2. L.-T. Yeh, and R.C. Chu Thermal Management of Microloectronic Equipment: Heat Transfer Theory, Analysis Methods, and Design Practices 2002 ASME Press
3. C.D. Wright, L. Wang, P. Shah, M. Aziz, E. Varesi, R. Bez, M. Moroni, and F. Cazzaniga The design of rewritable ultrahigh density scanning-probe phase-change memories IEEE Trans. Nanotechnol. 10 2011 900 912
4. G.M. Manthilake, N.d. Koker, D.J. Frost, and C.A. McCammon Lattice thermal conductivity of lower mantle minerals and heat flux from Earth's core Proc. Natl. Acad. Sci. USA 108 2011 17901 17904
5. J.M. Ziman Electrons and Phonons: The Theory of Transport Phenomena in Solids 1960 Clarendon Press
6. J. Callaway Model for lattice thermal conductivity at low temperatures Phys. Rev. 113 1959 1046 1051
7. P.B. Allen Improved callaway model for lattice thermal conductivity Phys. Rev. B 88 2013 144302
8. M. Omini, and A. Sparavigna An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity Physica B 212 1995 101 112
9. M. Omini, and A. Sparavigna Beyond the isotropic-model approximation in the theory of thermal conductivity Phys. Rev. B 53 1996 9064
10. M. Omini, and A. Sparavigna Heat transport in dielectric solids with diamond structure Nuovo Cimento D 19 1997 1537
11. G. Deinzer, G. Birner, and D. Strauch Ab initio calculation of the linewidth of various phonon modes in germanium and silicon Phys. Rev. B 67 2003 144304
12. D.A. Broido, M. Malorny, G. Birner, N. Mingo, and D.A. Stewart Intrinsic lattice thermal conductivity of semiconductors from first principles Appl. Phys. Lett. 91 2007 231922
13. K. Esfarjani, and H.T. Stokes Method to extract anharmonic force constants from first principles calculations Phys. Rev. B 77 2008 144112
14. X. Tang, and J. Dong Pressure dependence of harmonic and anharmonic lattice dynamics in MgO: a first-principles calculation and implications for lattice thermal conductivity Phys. Earth Planet. Inter. 174 2009 33 38
15. X. Tang, and J. Dong Lattice thermal conductivity of MgO at conditions of earth's interior Proc. Natl. Acad. Sci. USA 107 2010 4539 4543
16. A. Ward, and D.A. Broido Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge Phys. Rev. B 81 2010 085205
17. A. Ward, D.A. Broido, D.A. Stewart, and G. Deinzer Ab initio theory of the lattice thermal conductivity in diamond Phys. Rev. B 80 2009 125203
18. G. Fugallo, M. Lazzeri, L. Paulatto, and F. Mauri Ab initio variational approach for evaluating lattice thermal conductivity Phys. Rev. B 88 2013 045430
19. J. Garg, N. Bonini, B. Kozinsky, and N. Marzari Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys: a first-principles study Phys. Rev. Lett. 106 2011 045901
20. x from first-principles calculations Phys. Rev. B 85 2012 184303
21. L. Lindsay, D.A. Broido, and T.L. Reinecke Thermal conductivity and large isotope effect in GaN from first principles Phys. Rev. Lett. 109 2012 095901
22. 1-x alloys from first principles Phys. Rev. B 86 2012 174307
23. L. Lindsay, D.A. Broido, and T.L. Reinecke Ab initio thermal transport in compound semiconductors Phys. Rev. B 87 2013 165201
24. 3 perovskite as found in earth's lower mantle Phys. Rev. Lett. 110 2013 025904
25. W. Li, and N. Mingo Thermal conductivity of bulk and nanowire InAs, AlN, and BeO polymorphs from first principles J. Appl. Phys. 114 2013 183505
26. 2 by neutron scattering and theory Phys. Rev. Lett. 110 2013 157401
27. L. Lindsay, D.A. Broido, and T.L. Reinecke First-principles determination of ultrahigh thermal conductivity of boron arsenide: a competitor for diamond? Phys. Rev. Lett. 111 2013 025901
28. N. Bonini, J. Garg, and N. Marzari Acoustic phonon lifetimes and thermal transport in free-standing and strained graphene Nano Lett. 12 2012 2673 2678
29. 2 from first principles Appl. Phys. lett. 103 2013 253103
30. W. Li, N. Mingo, L. Lindsay, D.A. Broido, D.A. Stewart, and N.A. Katcho Thermal conductivity of diamond nanowires from first principles Phys. Rev. B 85 2012 195436
31. N. Mingo, D. Stewart, D. Broido, L. Lindsay, and W. Li Ab initio thermal transport Length-Scale Dependent Phonon Interactions 2014 Springer 137 173
32. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 1996 11169 11186
33. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 21 2009 395502
34. 2 at high pressures Phys. Rev. B 78 2008 134106
35. N.A. Spaldin A beginner's guide to the modern theory of polarization J. Solid State Chem. 195 2012 2 10
36. R.M. Pick, M.H. Cohen, and R.M. Martin Microscopic theory of force constants in the adiabatic approximation Phys. Rev. B 1 1970 910 920
37. X. Gonze, J.-C. Charlier, D.C. Allan, and M.P. Teter Interatomic force constants from first principles: the case of α-quartz Phys. Rev. B 50 1994 13035 13038
38. Y. Wang, J.J. Wang, W.Y. Wang, Z.G. Mei, S.L. Shang, L.Q. Chen, and Z.K. Liu A mixed-space approach to first-principles calculations of phonon frequencies for polar materials J. Phys.: Condens. Matter 22 2010 202201
39. R.E. Peierls Zur kinetischen theorie der warmeleitung in kristallen Ann. Phys. Lpz. 3 1929 1055 1101
40. L. Lindsay, and D.A. Broido Three-phonon phase space and lattice thermal conductivity in semiconductors J. Phys.: Condens. Matter 20 2008 165209
41. A. Kundu, N. Mingo, D.A. Broido, and D.A. Stewart Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys Phys. Rev. B 84 2011 125426
42. S.-I. Tamura Isotope scattering of dispersive phonons in Ge Phys. Rev. B 27 1983 858 866
43. M. Berglund, and M.E. Wieser Isotopic compositions of the elements 2009 (IUPAC technical report) Pure Appl. Chem. 83 2011 397 410
44. A. Togo, spglib, a C library for finding and handling crystal symmetries, http://spglib.sourceforge.net/.
45. R.G. Chambers The conductivity of thin wires in a magnetic field Proc. R. Soc. Lond. Ser. A 202 1950 378
46. F. Favot, and A.D. Corso Phonon dispersions: performance of the generalized gradient approximation Phys. Rev. B 60 1999 11427
47. A.D. Corso Ab initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional J. Phys.: Condens. Matter 25 2013 145401
48. D.A. Broido, L. Lindsay, and T.L. Reinecke Ab initio study of the unusual thermal transport properties of boron arsenide and related materials Phys. Rev. B 88 2013 214303
49. R.K. Kremer, K. Graf, M. Cardona, G.G. Devyatykh, A.V. Gusev, A.M. Gibin, A.V. Inyushkin, A.N. Taldenkov, and H.-J. Pohl Thermal conductivity of isotopically enriched 28Si: revisited Solid State Commun. 131 2004 499 503
50. A.V. Inyushkin, A.N. Taldenkov, A.M. Gibin, A.V. Gusev, and H.-J. Pohl On the isotope effect in thermal conductivity of silicon Phys. Status Solidi C 1 2004 2995 2998
51. P.E. Blöchl Projector augmented-wave method Phys. Rev. B 50 1994 17953 17979
52. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
53. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
54. M.M.E. Levinshtein, S.L. Rumyantsev, and M. Shur Handbook Series on Semiconductor Parameters. 1. Si, Ge, C (diamond), GaAs, GaP, GaSb, InAs, InP, InSb 1996 World Scientific Publishing
55. P.V. Tamarin, and S.S. Shalyt Thermal conductivity and thermoelectric power of indium arsenide at low temperatures Sov. Phys. Semicond. 5 1971 1097 1098
56. G. LeGuillou, and H.J. Albany Phonon conductivity of InAs Phys. Rev. B 5 1972 2301 2308
57. A.S. Okhotin, A.S. Pushkarskii, and V.V. Gorbachev Thermophysical Properties of Semiconductors 1972 Atom Publ. House
58. R. Bowers, R.W. Ure Jr, J.E. Bauerle, and A.J. Cornish InAs and InSb as thermoelectric materials J. Appl. Phys. 30 2004 930 934
59. S. Curtarolo, G.L.W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy The high-throughput highway to computational materials design Nature Mater. 12 2013 191 201
60. C. Frondel, and U.B. Marvin Lonsdaleite, a hexagonal polymorph of diamond Nature 214 1967 587 589
61. S. Bhargava, H.D. Bist, S. Sahli, M. Aslam, and H.B. Tripathi Diamond polytypes in the chemical vapor deposited diamond films Appl. Phys. Lett. 67 1995 1706
62. F.P. Bundy, and J.S. Kasper Hexagonal diamond - a new form of carbon J. Chem. Phys. 46 2004 3437
63. A. De, C.E. Pryor, Electronic structure and optical properties of the lonsdaleite phase of Si, Ge and diamond, arXiv e-print 1210.7392, 2012. http://arXiv.org/abs/1210.7392.
64. M. Inagaki, F. Kang, M. Toyoda, and H. Konno Advanced Materials Science and Engineering of Carbon 2013 Butterworth-Heinemann
65. Z. Pan, H. Sun, Y. Zhang, and C. Chen Harder than diamond: superior indentation strength of wurtzite BN and lonsdaleite Phys. Rev. Lett. 102 2009 055503
66. J.L. Warren, J.L. Yarnell, G. Dolling, and R.A. Cowley Lattice dynamics of diamond Phys. Rev. 158 1967 805 808
67. W. Setyawan, and S. Curtarolo High-throughput electronic band structure calculations: challenges and tools Comput. Math. Sci. 49 2010 299 312