Electronic structure of stannous oxide

TitleElectronic structure of stannous oxide
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Meyer, M (Reprint Author), Ecole Polytech, CNRS, CEA,DSM, Solides Irradies Lab, F-91128 Palaiseau, France. Ecole Polytech, CNRS, CEA,DSM, Solides Irradies Lab, F-91128 Palaiseau, France. Univ Roma Tor Vergata, Dipartmento Fis, I-00133 Rome, Italy.

Meyer, M, Onida, G, Ponchel, A, Reining, L
Year of Publication1998
JournalComp. Mat. Science
Volume10
KeywordsDFT-LDA; oxide; cohesion; pseudo-potential, paper
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.

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