TY - JOUR
KW - DFT-LDA
KW - oxide
KW - cohesion
KW - pseudo-potential
KW - paper
AU - M Meyer
AU - G Onida
AU - A Ponchel
AU - Lucia Reining
AB - 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.
BT - Comp. Mat. Science
CY - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
DA - FEB
M1 - 1-4
N1 - Symposium on Computational Modeling of Issues in Materials Science at the International Conference on Applied Materials / European-Materials-Research-Society Meeting, STRASBOURG, FRANCE, JUN 16-20, 1997
N2 - 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.
PB - European Mat Res Soc
PP - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
PY - 1998
SP - 319
EP - 324
T2 - Comp. Mat. Science
TI - Electronic structure of stannous oxide
VL - 10
ER -