Direct calculations of charge densities of solids: Applications to the alkali‐earth sulfides | Zendy

Cortona P. | Zendy; Monteleone A. Villafiorita | Zendy; Becker P. | Zendy

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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.

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