Premium
Direct calculations of charge densities of solids: Applications to the alkali‐earth sulfides
Author(s) -
Cortona P.,
Monteleone A. Villafiorita,
Becker P.
Publication year - 1995
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.560560620
Subject(s) - alkali metal , chemistry , thermodynamics , ground state , bulk modulus , ab initio , dissociation (chemistry) , alkaline earth metal , moduli , equation of state , ab initio quantum chemistry methods , lattice (music) , bond dissociation energy , lattice energy , atomic physics , crystal structure , physics , crystallography , molecule , quantum mechanics , organic chemistry , acoustics
We performed ab initio self‐consistent calculations for the five alkali–earth sulfides—BeS, MgS, CaS, SrS, and BaS—by a method which allows the direct calculation of the ground‐state electron density without a preliminar determination of the wave functions and of the energy eigenvalues of the system. We report the results for the standard cohesive properties (equilibrium lattice parameters, dissociation energies, bulk moduli), a study of the relative stability of the 131 (NaCl), B2 (CsCl), and B3 (ZnS) phases, and of the behavior under pressure of these compounds (equation of state; pressure and change of volume associated to the structural phase transition B1 → B2 or B3 → B1). © 1995 John Wiley & Sons, Inc.