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.

Electronic structure of stannous oxide

G. Onida
Secondo
;
1998

Abstract

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.
Cohesion; DFT-LDA; Oxide; Pseudo-potential
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/186367
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