A study of ionic solids by means of new density-functional theory techniques
Authors:
P. Cortona
Affiliation:
(1) Dipartimento di Fisica dell'Università degli Studi-Genova, Unità INFM and Centro FSBT/CNR, Via Dodecaneso 33, I-16146 Genova, Italia
Abstract:
Summary The lattice parameter, the bulk modulus and the dissociation energy of NaCl and MgO are calculated by a method which allows the direct determination of the total energy and of the charge density of a crystal. An extensive comparison with the results of standard band structure calculations is reported. In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching.