We present an ab initio study of the electronic structure of SnO. Density functional theory in the local density approximation (DFT-LDA) is used in conjunction with carefully tested smooth pseudopotentials. Total energies and charge densities are calculated and analysed as a function of the atomic geometry, with a particular emphasis on the importance of low-charge-density contributions to the interlayer cohesion. SnO2 has already been studied in the past and is used for comparison, Copyright (C) 1998 Elsevier Science B.V.
Electronic structure of stannous oxide / M. Meyer, G. Onida, A. Ponchel, L. Reining. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 10:1-4(1998), pp. 319-324.
Titolo: | Electronic structure of stannous oxide |
Autori: | ONIDA, GIOVANNI (Secondo) |
Parole Chiave: | Cohesion; DFT-LDA; Oxide; Pseudo-potential |
Settore Scientifico Disciplinare: | Settore FIS/03 - Fisica della Materia |
Data di pubblicazione: | 1998 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/S0927-0256(97)00181-X |
Appare nelle tipologie: | 01 - Articolo su periodico |