Electronic structure of stannous oxide
Title | Electronic structure of stannous oxide |
Publication Type | Palaiseau 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 | |
Publisher | European Mat Res Soc |
Year of Publication | 1998 |
Journal | Comp. Mat. Science |
Volume | 10 |
Type of Work | Proceedings Paper |
Keywords | DFT-LDA; oxide; cohesion; pseudo-potential, paper |
Pagination | 319-324 |
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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