LSDA+U method: A calculation of the U values at the Hartree-Fock level of approximation

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 24, 2010, Pages

  Andriotis, Antonis N ^a   Sheetz, R Michael ^b   Menon, Madhu ^b  

^a INSTITUTE OF ELECTRONIC STRUCTURE AND LASER   (Greece)

^b UNIVERSITY OF KENTUCKY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956318788     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.245103     Document Type: Article

References (16)

1. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). 10.1103/PhysRevB.48.16929
2. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B 50, 16861 (1994). 10.1103/PhysRevB.50.16861
3. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995). 10.1103/PhysRevB.52.R5467
4. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
5. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). 10.1103/PhysRevB.71.035105
6. V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991). 10.1103/PhysRevB.43.7570
7. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
8. N. N. Lathiotakis, A. N. Andriotis, and M. Menon, Phys. Rev. B 78, 193311 (2008). 10.1103/PhysRevB.78.193311
9. V. A. Rassolov, J. A. Popple, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). 10.1063/1.476673
10. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevB.81.245103 for results corresponding to partially selected sets of MOs of 80- and 118-atom ZnO clusters.
11. V. N. Antonov, B. N. Harmon, V. P. Antropov, A. Y. Perlov, and A. N. Yaresko, Phys. Rev. B 64, 134410 (2001). 10.1103/PhysRevB.64.134410
12. J. E. Jaffe and A. C. Hess, Phys. Rev. B 48, 7903 (1993). 10.1103/PhysRevB.48.7903
13. B. Sanyal, O. Grånäs, R. Knut, V. A. Coleman, P. Thunström, D. M. luşan, O. Karis, O. Eriksson, and G. Westin, J. Appl. Phys. 103, 07D130 (2008). 10.1063/1.2835695
14. S. Z. Karazhanov, P. Ravindran, A. Kjekshus, H. Fjellvag, and B. G. Svensson, Phys. Rev. B 75, 155104 (2007). 10.1103/PhysRevB.75.155104
15. A. R. H. Preston, B. J. Ruck, L. F. J. Piper, A. DeMasi, K. E. Smith, A. Schleife, F. Fuchs, F. Bechstedt, J. Chai, and S. M. Durbin, Phys. Rev. B 78, 155114 (2008). 10.1103/PhysRevB.78.155114
16. P. Gopal and N. A. Spaldin, Phys. Rev. B 74, 094418 (2006). 10.1103/PhysRevB.74.094418