A comparative study of the electronic structure of α -MnS (alabandite) calculated at the Hartree-Fock and Density Functional levels of theory

Chemical Physics

Volumn 236, Issue 1-3, 1998, Pages 97-105

  Tappero, Rémy ^a   Lichanot, Albert ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

Ab initio LCAO; Band structure; Density functional theory; Electronic structure; Hartree Fock; MnS

Indexed keywords

EID: 0010479450     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(98)00175-X     Document Type: Article

References (32)

1. Tappero R., D'Arco P., Lichanot A. Chem. Phys. Letters. 273:1997;83.
2. R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, E. Aprà, CRYSTAL95 User's Manual, University of Torino, Torino, 1996.
3. Sato H., Mihara T., Furuta A., Ueda Y., Namatame H., Taniguchi M. J. Elect. Spect. and Related Phenomena. 78:1996;87.
4. W. Heimbrodt, C. Benecke, O. Goede, H.E. Gumlich, Phys. Stat. Sol. (b) 154 (1989) 405.
5. Heimbrodt W., Benecke C., Goede O., Gumlich H.E. J. Cryst. Growth. 101:1990;911.
6. Corliss L., Elliott N., Hastings J. Phys. Rev. 104:1956;924.
7. Pople J.A., Nesbet R.K. J. Chem. Phys. 22:1954;571.
8. G. Berthier, C.R. Acad. Sci. Paris 238 (1954) 91; G. Berthier, J. Chim. Phys. 51 (1954) 363.
9. G. Berthier, C.R. Acad. Sci. Paris 238 (1954) 91; G. Berthier, J. Chim. Phys. 51 (1954) 363.
10. Towler M.D., Allan N.L., Harrison N.M., Saunders V.R., Mackrodt W.C., Aprà E. Phys. Rev. B. 50:1994;5041.
11. Dirac P.A.M. Proc. Cambridge Phil. Soc. 26:1930;376.
12. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
13. Becke A.D. Phys. Rev. A. 38:1988;3098.
14. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
15. J.P. Perdew, in: P. Ziesche, H. Eschrig (Eds.), Electronic Structure of Solids 1991, Akademie, Berlin, (1991); J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perderson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46 (1992) 6671; J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533.
16. J.P. Perdew, in: P. Ziesche, H. Eschrig (Eds.), Electronic Structure of Solids 1991, Akademie, Berlin, (1991); J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perderson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46 (1992) 6671; J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533.
17. J.P. Perdew, in: P. Ziesche, H. Eschrig (Eds.), Electronic Structure of Solids 1991, Akademie, Berlin, (1991); J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perderson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46 (1992) 6671; J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533.
18. Becke A.D. J. Chem. Phys. 98:1993;1372.
19. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244.
20. Murnaghan F.D. Proc. Nat. Acad. Sci. USA. 30:1944;244.
21. M.P. Habas, R. Dovesi, A. Lichanot, J. Phys.: Condensed Matter 10 (1998) 6897.
22. McCammon C. Phys. Chem. Minerals. 17:1991;636.
23. M.J. Frisch, A. Frisch, J.B. Foresman, GAUSSIAN94 User's Reference, Pittsburgh, 1996.
24. R. Tappero, I. Baraille, A. Lichanot, Phys. Rev. B 58 (1998) 1236.
25. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133; J.C. Slater, Quantum theory of molecular and solids, Vol. 4: The Self Consistent Field for molecular and solids, McGraw-Hill, New York, 1974.
26. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133; J.C. Slater, Quantum theory of molecular and solids, Vol. 4: The Self Consistent Field for molecular and solids, McGraw-Hill, New York, 1974.
27. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133; J.C. Slater, Quantum theory of molecular and solids, Vol. 4: The Self Consistent Field for molecular and solids, McGraw-Hill, New York, 1974.
28. Perdew J.P. Phys. Rev. B. 33:1986;8822.
29. Fender B.E., Jacobson A.J., Wedgwood F.A. J. Chem. Phys. 48:1968;990.
30. Perdew J.P., Levy M. Phys. Rev. Lett. 51:1983;1884.
31. Sweeney J.S., Heinz D.L. Phys. Chem. Minerals. 22:1993;63.
32. Janaf thermochemical Tables 3rd ed., J. Phys. Chem. Ref. Data 14, suppl. 1, 1985.