First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 12, 2003, Pages 10-

  Waghmare, U V ^a   Spaldin, N A ^b   Kandpal, H C ^c   Seshadri, Ram ^c  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b Santa Barbara   (United States)

^c INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84870406709     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.125111     Document Type: Article

References (55)

1. A. F. Wells, Structural Inorganic Chemistry, 4th ed. (Oxford University Press, Oxford, 1974).
2. B. G. Hyde and S. Andersson, Inorganic Crystal Structures (Wiley, New York, 1989).
3. N V. Sidgwick and H M. Powell, Proc. R. Soc. London, Ser. A176, 153 (1940).
4. R J. Gillespie and R S. Nyholm, Q. Rev., Chem. Soc.11, 339 (1957).
5. L E. Orgel, J. Chem. Soc.1959, 3815 (1959).
6. I. B. Bersuker, The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry (Plenum, New York, 1984).
7. G W. Watson and S C. Parker, J. Phys. Chem. B103, 1258 (1999);
8. G W. Watson, S C. Parker, and G. Kresse, Phys. Rev. B59, 8481 (1999).
9. I. Lefebvre, M A. Szymanski, J O. Fourcade, and J C. Jumas, Phys. Rev. B58, 1896 (1998);
10. I. Lefebvre, M. Lannoo, G. Allan, A. Ibanez, J. Fourcade, J C. Jumas, and E. Beaurepaire, Phys. Rev. Lett.59, 2471 (1987).
11. R. Seshadri, G. Baldinozzi, C. Felser, and W. Tremel, J. Mater. Chem.9, 2463 (1999);
12. J.-M. Raulot, G. Baldinozzi, R. Seshadri, and P. Cortona, Solid State Sci.4, 467 (2002);
13. R. Seshadri, Proc.-Indian Acad. Sci., Chem. Sci.113, 487 (2001).
14. J. Gopalakrishnan, Proc.-Indian Acad. Sci., Chem. Sci.96, 449 (1986).
15. R. Seshadri and N A. Hill, Chem. Mater.13, 2892 (2001).
16. J. Goldak, C S. Barrett, D. Innes, and W. Youdelis, J. Chem. Phys.44, 3323 (1966);
17. T B. Zhukova and A I. Zaslavskii, Sov. Phys. Crystallogr.12, 28 (1967);
18. E P. O’Reilly, J. Robertson, and M J. Kelly, Solid State Commun.38, 565 (1981).
19. G. Bissert and K F. Hesse, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.34, 322 (1978).
20. P. Hohenberg and W. Kohn, Phys. Rev.136, 864 (1964);
21. W. Kohn and L J. Sham, Phys. Rev.140, A1133 (1965).
22. O K. Andersen, Phys. Rev. B12, 3060 (1975);
23. O. Jepsen and O K. Andersen, Z. Phys. B: Condens. Matter97, 35 (1995).
24. M C. Payne, M P. Teter, D C. Allan, T A. Arias, and J D. Joannopoulos, Rev. Mod. Phys.64, 1045 (1992).
25. R. W. Tank, O. Jepsen, A. Burkhardt, and O. K. Andersen, The Stuttgart TB-LMTO-ASA program (version 47), MPI für Festkörperforschung, Stuttgart, Germany, 1998.
26. H. L. Skriver, The LMTO Method (Springer, Berlin, 1984).
27. U. von Barth and L. Hedin, J. Phys. C4, 2064 (1971).
28. R. Dronskowski and P E. Blöchl, J. Phys. Chem.97, 8617 (1993);
29. F. Boucher and R. Rousseau, Inorg. Chem.37, 2351 (1998); more information on the use of COHP’s can be found at www.cohp.de
30. A D. Becke and K E. Edgecombe, J. Chem. Phys.92, 5397 (1990).
31. B. Silvi and A. Savin, Nature (London)371, 683 (1994).
32. A M. Rappe, K M. Rabe, E. Kaxiras, and J D. Joannopoulos, Phys. Rev. B41, 1227 (1990).
33. G B. Bachelet, D R. Hamann, and M. Schluter, Phys. Rev. B26, 4199 (1982).
34. J P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
35. D M. Ceperley and B J. Alder, Phys. Rev. Lett.45, 566 (1980).
36. K M. Rabe and J D. Joannopoulos, Phys. Rev. Lett.59, 570 (1987);
37. K M. RabeJ D. JoannopoulosPhys. Rev. B36, 6631 (1987).
38. K M. Rabe and J D. Joannopoulos, Phys. Rev. B32, 2302 (1985).
39. S.-H. Wei and A. Zunger, Phys. Rev. B55, 13 605 (1997).
40. M. C. Payne, X. Weng, B. Hammer, G. Francis, I. Stich, U. Bertram, A. de Vita, J. S. Lin, A. Qteish, and V. Milman, computer code CASTEP, Cavendish Laboratory, University of Cambridge. The code has been significantly modified and optimized by U. V. Waghmare, K. M. Rabe, and N. A. Hill.
41. U. V. Waghmare, V. Milman, and K. M. Rabe (unpublished).
42. X. Gonze, Phys. Rev. B55, 10 337 (1997).
43. I. Souza, T. Wilkens, and R M. Martin, Phys. Rev. B62, 1666 (2000).
44. N. Marzari and D. Vanderbilt, Phys. Rev. B56, 12 847 (1997).
45. C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B64,115 202 (2001).
46. X. Gonze (private communication). Gonze’s group is also using this method to calculate electron localization lengths.
47. W. Zhong, R D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett.72, 3618 (1994).
48. K M. Rabe and U V. Waghmare, Phys. Rev. B52, 13 236 (1995).
49. R. Dalven, Phys. Rev. B3, 1953 (1971).
50. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B58, 6224 (1998).
51. R. Resta, M. Posternak, and A. Baldereschi, Phys. Rev. Lett.70, 1010 (1993).
52. M. Posternak, R. Resta, and A. Baldereschi, Phys. Rev. B50, 8911 (1994).
53. Ph. Ghosez, X. Gonze, and J.-P. Michenaud, Ferroelectrics153, 91 (1994).
54. A. Filippetti and N A. Hill, Phys. Rev. B65, 195120 (2002).
55. A I. Lebedev, I A. Sluchinskaya, V N. Demin, and I H. Munro, Phys. Rev. B55, 14 770 (1997).