Tight-binding parametrization of transition metal elements from LCAO ab initio Hamiltonians

Computational Materials Science

Volumn 9, Issue 3-4, 1998, Pages 343-347

  Taneda, Akito ^a   Esfarjani, Keivan ^a   Li, Zhi Qiang ^a   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; MOLECULAR DYNAMICS;

HAMILTONIAN MATRIX; TIGHT BINDING PARAMETERS;

COPPER;

EID: 0031699746     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(97)00157-2     Document Type: Article

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3. I. Kwon, R. Biswas, C.Z. Wang, K.M. Ho, C.M. Soukoulis, Phys. Rev. B 49 (1994) 7242.
4. D.A. Papaconstantopoulos, Handbook of the Band Structure of Elemental Solids, Plenum, New York, 1986.
5. M.J. Mehl, D.A. Papaconstantopoulos, Phys. Rev. B 54 (1996) 4519.
6. A.F. Wells, Structural Inorganic Chemistry, Oxford University Press, Oxford, 1984, p. 1382.