Electronic structure of stannous oxide
|Title||Electronic structure of stannous oxide|
|Publication Type||Palaiseau Article|
|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|
|Keywords||DFT-LDA; oxide; cohesion; pseudo-potential, paper|
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.