Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 21, 2013, Pages

  Paulatto, Lorenzo ^a   Mauri, Francesco ^a   Lazzeri, Michele ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84878985911     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.214303     Document Type: Article

References (45)

1. G. D. Mahan, B. Sales, and J. Sharp, Phys. Today PHTOAD 0031-9228 10.1063/1.881752 50, 42 (1997);
2. F. J. Di Salvo, Science SCIEAS 0036-8075 10.1126/science.285.5428.703 285, 703 (1999). (Pubitemid 29484532)
3. D. G. Cahill, W. K. Ford, K. E. Goodson, G. D. Mahan, A. Majumdar, H. J. Maris, R. Merlin, and S. R. Phillpot, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1524305 93, 793 (2003).
4. S. Narasimhan and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.4541 43, 4541 (1991).
5. X. Tang, C. W. Li, and B. Fultz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.184301 82, 184301 (2010);
6. X. Tang and B. Fultz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84. 054303 84, 054303 (2011).
7. D. Donadio and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.255502 99, 255502 (2007).
8. D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. Stewart, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2822891 91, 231922 (2007). (Pubitemid 350234445)
9. A. Ward, D. A. Broido, D. A. Stewart, and G. Deinzer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.125203 80, 125203 (2009);
10. A. Ward and D. A. Broido, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085205 81, 085205 (2010).
11. J. Garg, N. Bonini, B. Kozinsky, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.045901 106, 045901 (2011).
12. N. Bonini, J. Grag, and N. Marzari, Nano Lett. NALEFD 1530-6984 10.1021/nl202694m 12, 2673 (2012).
13. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
14. quantum espresso is an open source distribution available at http://www.quantum-espresso.org;
15. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. 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, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
16. X. Gonze and J.-P. Vigneron, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.39.13120 39, 13120 (1989).
17. A. Debernardi, S. Baroni, and E. Molinari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.1819 75, 1819 (1995);
18. A. Debernardi and S. Baroni, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(94)90654-8 91, 813 (1994).
19. M. Lazzeri and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.245402 65, 245402 (2002).
20. M. Lazzeri, M. Calandra, and F. Mauri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.220509 68, 220509 (2003).
21. G. Deinzer, G. Birner, and D. Strauch, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.144304 67, 144304 (2003).
22. G. P. Srivastava, Pramana PRAMCI 0304-4289 10.1007/BF02872240 3 (1974);
23. M. Asen-Palmer, K. Bartkowski, E. Gmelin, M. Cardona, A. P. Zhernov, A. V. Inyushkin, A. Taldenkov, V. I. Ozhogin, K. M. Itoh, and E. E. Haller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.9431 56, 9431 (1997);
24. J. X. Cao, X. H. Yan, Y. Xiao, and J. W. Ding, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.073407 69, 073407 (2004);
25. A. Khitun and L. Wang, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1391230 79, 851 (2001).
26. A. A. Balandin, Nat. Mater. 1476-1122 10.1038/nmat3064 10, 569 (2011).
27. J. H. Seol, I. Jo, A. L. Moore, L. Lindsay, Z. H. Aitken, M. T. Pettes, X. Li, Z. Yao, R. Huang, D. Broido, N. Mingo, R. S. Ruoff, and L. Shi, Science SCIEAS 0036-8075 10.1126/science.1184014 328, 213 (2010).
28. J. M. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids (Oxford University Press, USA, 2001).
29. J. Maultzsch, S. Reich, C. Thomsen, H. Requardt, and P. Ordejón, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.075501 92, 075501 (2004).
30. M. Mohr, J. Maultzsch, E. Dobardžić, S. Reich, I. Milošević, M. Damnjanović, A. Bosak, M. Krisch, and C. Thomsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.035439 76, 035439 (2007).
31. S. Piscanec, M. Lazzeri, F. Mauri, A. C. Ferrari, and J. Robertson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.185503 93, 185503 (2004).
32. M. Lazzeri, C. Attaccalite, L. Wirtz, and F. Mauri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.081406 78, 081406 (2008).
33. N. Mounet and N. Marzari, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.205214 71, 205214 (2005). (Pubitemid 43285165)
34. N. Bonini, M. Lazzeri, N. Marzari, and F. Mauri, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.176802 99, 176802 (2007). (Pubitemid 350006851)
35. L. Lindsay, D. A. Broido, and N. Mingo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.115427 82, 115427 (2010).
36. M. Balkanski, R. F. Wallis, and E. Haro, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.28.1928 28, 1928 (1983).
37. C. Y. Ho, R. W. Powell, and P. E. Liley, Thermal Conductivity of the Elements: A Comprehensive Review: Journal of Physical and Chemical Reference Data (American Chemical Society, Washington, DC, 1974), pp. I-164.
38. L. Lindsay, D. A. Broido, and N. Mingo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.235428 83, 235428 (2011).
39. R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
40. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.40.3616 40, 3616 (1989).
41. S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.6773 51, 6773 (1995).
42. P. P. Ewald, Ann. Phys. ANPYA2 0003-3804 10.1002/andp.19213690304 369, 253 (1921).
43. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
44. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.26.1738 26, 1738 (1982).
45. P. Venezuela, M. Lazzeri, and F. Mauri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.035433 84, 035433 (2011).