Maximally localized Wannier functions within the FLAPW formalism

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 3, 2008, Pages

  Freimuth, F ^a   Mokrousov, Y ^b   Wortmann, D ^a   Heinze, S ^b   Blugel S ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

^b UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 47949125756     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.035120     Document Type: Article

References (42)

1. In the case of spin-orbit coupling, for example, the requirement of real-valuedness of the Wannier function cannot be fulfilled in general.
2. G. H. Wannier, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.52.191 52, 191 (1937).
3. O. K. Andersen and T. Saha-Dasgupta, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.R16219 62, R16219 (2000).
4. E. Pavarini, A. Yamasaki, J. Nuss, and O. K. Andersen, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/7/1/188 7, 188 (2005).
5. E. Zurek, O. Jepsen, and O. K. Andersen, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200500133 6, 1934 (2005).
6. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
7. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.035109 65, 035109 (2001).
8. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1651 47, 1651 (1993).
9. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4442 48, 4442 (1993).
10. N. Marzari and D. Vanderbilt, First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop (Springer-Verlag, Berlin, 1998), p. 146.
11. R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 899 (1994).
12. X. Wu, O. Diéguez, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.107602 97, 107602 (2006).
13. T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.137205 95, 137205 (2005).
14. D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.024408 74, 024408 (2006).
15. P. L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(98)00175-6 107, 7 (1998).
16. K. S. Thygesen and K. W. Jacobsen, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2005.05.032 319, 111 (2005).
17. A. Calzolari, N. Marzari, I. Souza, and M. B. Nardelli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.035108 69, 035108 (2004).
18. E. Pavarini, S. Biermann, A. Poteryaev, A. I. Lichtenstein, A. Georges, and O. K. Andersen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92. 176403 92, 176403 (2004).
19. V. I. Anisimov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125119 71, 125119 (2005).
20. F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74. 125120 74, 125120 (2006).
21. M. Posternak, A. Baldereschi, S. Massidda, and N. Marzari, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.184422 65, 184422 (2002).
22. G. Cangiani, A. Baldereschi, M. Posternak, and H. Krakauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.121101 69, 121101 (R) (2004).
23. M. Posternak, A. Baldereschi, E. J. Walter, and H. Krakauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.125113 74, 125113 (2006).
24. See http://www.flapw.de
25. H. Krakauer, M. Posternak, and A. J. Freeman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.19.1706 19, 1706 (1979).
26. Y. Mokrousov, G. Bihlmayer, and S. Blügel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.045402 72, 045402 (2005).
27. W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.115.809 115, 809 (1959).
28. WANNIER90 code (See: http://www.wannier.org/).
29. X. Ren, I. Leonov, G. Keller, M. Kollar, I. Nekrasov, and D. Vollhardt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.195114 74, 195114 (2006).
30. D. R. Hamann, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.42. 662 42, 662 (1979).
31. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.24.864 24, 864 (1981).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
33. A. Kokalj, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03) 00104-6 28, 155 (2003)
34. code available from http:/www.xcrysden.org/
35. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
36. A. Petraru, N. A. Pertsev, H. Kohlstedt, U. Poppe, R. Waser, A. Solbach, and U. Klemradt, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2745277 101, 114106 (2007).
37. A. Delin and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.144434 68, 144434 (2003).
38. J. Velev, R. F. Sabirianov, S. S. Jaswal, and E. Y. Tsymbal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.127203 94, 127203 (2005).
39. A. Delin, E. Tosatti, and R. Weht, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.057201 92, 057201 (2004).
40. Y. Mokrousov, G. Bihlmayer, S. Heinze, and S. Blügel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.147201 96, 147201 (2006).
41. Y. Zhang and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.890 80, 890 (1998).
42. D. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.6388 43, 6388 (1991).