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Cohesive Energies of Be and Mg Chalcogenides

Published online by Cambridge University Press:  10 February 2011

M. Porcu
Affiliation:
INFM and Dipartimento di Scienze Fisiche dell'Universita' di Cagliari 1–09124 Cagliari-, ITALY
G. Satta
Affiliation:
INFM and Dipartimento di Scienze Fisiche dell'Universita' di Cagliari 1–09124 Cagliari-, ITALY
F. Casula
Affiliation:
INFM and Dipartimento di Scienze Fisiche dell'Universita' di Cagliari 1–09124 Cagliari-, ITALY
G. Mula
Affiliation:
INFM and Dipartimento di Scienze Fisiche dell'Universita' di Cagliari 1–09124 Cagliari-, ITALY
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Abstract

We have calculated the cohesive energies, bulk moduli and equilibrium volumes of Be and Mg oxides, sulphides and selenides, in both zincblende and rocksalt structures. The calculations have been performed with the Discrete-Variational-Method (DVM), a real space first-principle local-density-functional approach. Comparisons with the experiment and with other first-principles approaches show that the electronic and structural properties of solids can be computed with DVM at least as accurately as with the usual plane-wave pseudopotential methods. This result is especially interesting in view of the fact that an order N implementation of DVM, based on the W. Yang's divide and conquer method, has been recently developed.

Type
Research Article
Copyright
Copyright © Materials Research Society 1998

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