Ab initio study of stabilization of the misfit layer compound (PbS) 1.14TaS2

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 12, 2010, Pages

  Kabliman, Evgeniya ^a   Blaha, Peter ^a   Schwarz, Karlheinz ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957703235     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.125308     Document Type: Article

References (26)

1. G. A. Wiegers, Prog. Solid State Chem. 24, 1 (1996). 10.1016/0079- 6786(95)00007-0
2. C. M. Fang, S. van Smaalen, G. A. Wiegers, C. Haas, and R. A. de Groot, J. Phys.: Condens. Matter 8, 5367 (1996). 10.1088/0953-8984/8/29/012
3. Y. Moëlo, A. Meerschaut, J. Rouxel, and C. Auriel, Chem. Mater. 7, 1759 (1995). 10.1021/cm00058a003
4. Q. Lin, C. Heideman, N. Nguyen, P. Zschack, C. Chiritescu, D. Cahill, and D. Johnson, Eur. J. Inorg. Chem. 2008, 2382. 10.1002/ejic.200800158
5. Y. M. Yarmoshenko, V. A. Trofimova, S. Shamin, I. V. Solovyev, E. Kurmaev, A. R. H. F. Ettema, and C. Haas, J. Phys.: Condens. Matter 6, 3993 (1994). 10.1088/0953-8984/6/21/023
6. C. M. Fang, A. R. H. F. Ettema, C. Haas, G. A. Wiegers, H. van Leuken, and R. A. de Groot, Phys. Rev. B 52, 2336 (1995). 10.1103/PhysRevB.52.2336
7. M. Kalläne, K. Rossnagel, M. Marczynski-Bühlow, L. Kipp, H. I. Starnberg, and S. E. Stoltz, Phys. Rev. Lett. 100, 065502 (2008). 10.1103/PhysRevLett.100.065502
8. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Austria, 2001).
9. D. J. Singh and L. Nordström, Planewaves, Pseudopotentials, and the LAPW Method, 2nd ed. (Springer, New York, 2006).
10. G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, and L. Nordström, Phys. Rev. B 64, 195134 (2001). 10.1103/PhysRevB.64.195134
11. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
12. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
13. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006) 10.1103/PhysRevB.73.235116
14. Y. Zhao and D. G. Truhlar, Phys. Rev. B 78, 197101 (2008) 10.1103/PhysRevB.78.197101
15. Z. Wu and R. E. Cohen, Phys. Rev. B 78, 197102 (2008). 10.1103/PhysRevB.78.197102
16. F. Tran, R. Laskowski, P. Blaha, and K. Schwarz, Phys. Rev. B 75, 115131 (2007). 10.1103/PhysRevB.75.115131
17. J. Desclaux, Comput. Phys. Commun. 9, 31 (1975). 10.1016/0010-4655(75) 90054-5
18. D. Koelling and B. Harmon, J. Phys. C 10, 3107 (1977). 10.1088/0022-3719/10/16/019
19. J. Wulff, A. Meetsma, S. Van Smaalen, J. L. De Boer, and G. A. Wiegers, J. Solid State Chem. 84, 118 (1990). 10.1016/0022-4596(90)90190-9
20. Y. Noda, K. Matsumoto, S. Ohba, S. Saito, K. Toriumi, Y. Iwata, and I. Shibuya, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 43, 1443 (1987). 10.1107/S0108270187091509
21. V. S. Pervov, Z. V. Dobrokhotova, E. V. Makhonina, V. V. Volkov, and V. M. Novotorsev, Inorg. Mater. 38, 274 (2002). 10.1023/A:1014731102443
22. A. Meetsma, G. Wiegers, R. Haange, and J. De Boer, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 46, 1598 (1990). 10.1107/S0108270190000014
23. P. Blaha, J. Phys.: Condens. Matter 3, 9381 (1991). 10.1088/0953-8984/3/ 47/011
24. K. Suzuki, T. Enoki, and H. Tajima, Phys. Rev. B 52, 16400 (1995). 10.1103/PhysRevB.52.16400
25. J. C. Slater, Adv. Quantum Chem. 6, 1 (1972). 10.1016/S0065-3276(08) 60541-9
26. S. Lizzit, Phys. Rev. B 63, 205419 (2001). 10.1103/PhysRevB.63.205419