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Mean‐field potential approach to the quasiharmonic theory of solids
Author(s) -
Wang Y.,
Ahuja R.,
Johansson B.
Publication year - 2003
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/qua.10769
Subject(s) - thermodynamics , debye model , debye , thermal expansion , expression (computer science) , melting point , heat capacity , field (mathematics) , constant (computer programming) , volume (thermodynamics) , specific heat , chemistry , physics , condensed matter physics , quantum mechanics , mathematics , computer science , pure mathematics , programming language
Adopting the quasiharmonic approximation, a newly developed classical mean‐field potential (MFP) approach is extended to the quantum case. Two new Debye temperature expressions, which are in accordance with the thermodynamic theory of Dugdale and MacDonald and with the free volume theory, respectively, are derived in addition to the well‐known expression of Slater. The Grüneisen law is now implied explicitly in the Debye temperature expression, and therefore no additional conditions for the Grüneisen constant are needed for realistic thermodynamic calculations. The thermal expansion and specific heat of Na, Cu, Mo, Ta, and Th have been calculated from 10 K up to the melting point. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004