Spectral and Fermi surface properties from Wannier interpolation

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 19, 2007, Pages

  Yates, Jonathan R ^a,b   Wang, Xinjie ^c   Vanderbilt, David ^c   Souza, Ivo ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347361655     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.195121     Document Type: Article

References (37)

1. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
2. G. Gilat, J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(72)90046-0 10, 432 (1972).
3. F. Giustino, J. R. Yates, I. Souza, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.047005 98, 047005 (2007).
4. M. Colarieti-Tosti, S. I. Simak, R. Ahuja, L. Nordström, O. Eriksson, D. Åberg, S. Edvardsson, and M. S. S. Brooks, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.157201 91, 157201 (2003).
5. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96. 255003 96, 255003 (2006).
6. X. Wang, J. R. Yates, I. Souza, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.195118 74, 195118 (2006).
7. W. W. Schulz, P. B. Allen, and N. Trivedi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.10886 45, 10886 (1992).
8. I. I. Mazin, D. A. Papaconstantopoulos, and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.5223 61, 5223 (2000).
9. W. E. Pickett, H. Krakauer, and P. B. Allen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.2721 38, 2721 (1988).
10. K. Uehara and J. S. Tse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.1639 61, 1639 (2000).
11. G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2006.03.007 175, 67 (2006).
12. L. Chaput, P. Pecheur, J. Tobola, and H. Scherrer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.085126 72, 085126 (2005).
13. O. V. Yazyev, K. N. Kudin, and G. E. Scuseria, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.205117 65, 205117 (2002).
14. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
15. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.035109 65, 035109 (2002).
16. Y. S. Lee, M. B. Nardelli, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.076804 95, 076804 (2005).
17. E. N. Blount, Solid State Phys. SSPHAE 0081-1947 12, 305 (1962).
18. M. Graf and P. Vogl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51. 4940 51, 4940 (1995).
19. C. J. Pickard and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4383 62, 4383 (2000).
20. T. B. Boykin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.16317 52, 16317 (1995).
21. D. A. Papaconstantopoulos, Handbook of the Band Structure of Elemental Solids (Plenum, New York, 1986).
22. S. Baroni, http://www.pwscf.org/
23. A. A. Mostofi, J. R. Yates, N. Marzari, I. Souza, and D. Vanderbilt, http://www.wannier.org/
24. C.-L. Fu and K.-M. Ho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28. 5480 28, 5480 (1983).
25. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
26. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16223 49, 16223 (1994).
27. N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1337 79, 1337 (1997).
28. C. M. Hurd, The Hall Effect in Metals and Alloys (Plenum, New York, 1972).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
30. T. Beaulac and P. B. Allen, J. Phys. F: Met. Phys. JPFMAT 0305-4608 13, 383 (1982).
31. H. Ebert, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/59/12/003 59, 1665 (1996).
32. V. Antonov, B. Harmon, and A. Yaresko, Electronic Structure and Magneto-Optical Properties of Solids (Kluwer Academic, Dordrecht, 2004).
33. G. S. Krinchik and V. A. Artem'ev, Zh. Eksp. Teor. Fiz. ZETFA7 0044-4510 53, 1901 (1967).
34. Y. Yao, L. Kleinman, A. H. MacDonald, J. Sinova, T. Jungwirth, D. S. Wang, E. Wang, and Q. Niu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.037204 92, 037204 (2004).
35. A. DalCorso and A. M. Conte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.115106 71, 115106 (2005).
36. L. He and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5341 86, 5341 (2001).
37. C. Brouder, G. Panati, M. Calandra, C. Mourougane, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.046402 98, 046402 (2007).