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On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations. III. Equilibrium Lattice Constants and Bulk Properties
Author(s) -
Hafner J.
Publication year - 1973
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.2220570207
Subject(s) - pseudopotential , bulk modulus , compressibility , condensed matter physics , chemistry , lattice constant , equation of state , thermodynamics , density functional theory , lattice (music) , physics , quantum mechanics , computational chemistry , diffraction , acoustics
The equilibrium density, the corresponding binding energy, the equation of state at T = 0°K, the isothermal compressibility, and the pressure derivative of the bulk modulus of 11 simple metals are calculated by pseudopotential theory, using the Xα‐approximation for the exchange and correlation interactions. The agreement with experiment is satisfactory. It is shown that the best possible description of the atomic wave functions within the Xα‐theory is a good approximation for the core wave functions in the metal and that the magnitude of the conduction band‐core exchange interaction is strongly dependent upon the overlap of the conduction‐ and the core electron densities.