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Unsymmetrized self‐consistent field approximation for a crystal. II. Three‐dimensional lattice
Author(s) -
Zubov V. I.
Publication year - 1975
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220720204
Subject(s) - helmholtz free energy , anharmonicity , zeroth law of thermodynamics , perturbation theory (quantum mechanics) , monte carlo method , physics , lattice (music) , perturbation (astronomy) , statistical physics , thermodynamic integration , thermodynamics , quantum mechanics , molecular dynamics , mathematics , statistics , acoustics
The corrections to the Helmholtz free energy, equations of state, and thermodynamic properties of strongly anharmonic crystals are considered in the second order of the statistical perturbation theory. As a zeroth‐order approximation the unsymmetrized selfconsistent field method is used. In this case the statistical perturbation theory is applicable up to the melting temperatures. The thermodynamic properties of the solid noble gases are calculated. For Ar the pair potentials of Barker‐Bobetic and of Barker‐Fisher‐Watts were used. For Kr calculations for the Barker‐Bobetic pair potential are made. The threebody forces of Axilrod‐Teller‐Muto are included. For Xe the Lannard‐Jones pair potential is used. The results are compared with Monte Carlo calculations.