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Volume‐dependent potential approach for tungsten
Author(s) -
Davidov Genady,
Fuks David,
Dorfman Simon,
Krasko Genrich L.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)71:4<343::aid-qua7>3.0.co;2-y
Subject(s) - tungsten , moment (physics) , basis (linear algebra) , volume (thermodynamics) , chemistry , statistical physics , computational chemistry , thermodynamics , molecular physics , atomic physics , physics , quantum mechanics , mathematics , geometry , organic chemistry
A scheme to produce density‐of‐states‐(DOS)‐dependent potentials for d ‐metals on the basis of the local density approximation calculations is suggested. As an example this scheme is applied to construct a DOS‐dependent potential for tungsten. The second moment of the tungsten DOS is calculated. We show that the obtained potentials give a good agreement of cohesive properties with the experimental data. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 343–348, 1999