Electronic structure of stannous oxide

M. Meyer; G. Onida; A. Ponchel; L. Reining

doi:10.1016/s0927-0256(97)00181-x

Electronic structure of stannous oxide

M. Meyer
, G. Onida
, A. Ponchel
, L. Reining

Laboratoire des Solides Irradiés
Dipartimento di Fisica
University of Rome “Tor Vergata”

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

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.

Original language	English
Pages (from-to)	319-324
Number of pages	6
Journal	Computational Materials Science
Volume	10
Issue number	1-4
DOIs	https://doi.org/10.1016/s0927-0256(97)00181-x
Publication status	Published - 1 Jan 1998

Keywords

Cohesion
DFT-LDA
Oxide
Pseudo-potential

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10.1016/s0927-0256(97)00181-x

Cite this

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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.",

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author = "M. Meyer and G. Onida and A. Ponchel and L. Reining",

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T1 - Electronic structure of stannous oxide

AU - Meyer, M.

AU - Onida, G.

AU - Ponchel, A.

AU - Reining, L.

PY - 1998/1/1

Y1 - 1998/1/1

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.

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.

KW - Cohesion

KW - DFT-LDA

KW - Oxide

KW - Pseudo-potential

U2 - 10.1016/s0927-0256(97)00181-x

DO - 10.1016/s0927-0256(97)00181-x

M3 - Article

AN - SCOPUS:0031998796

SN - 0927-0256

VL - 10

SP - 319

EP - 324

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1-4

ER -

Electronic structure of stannous oxide

Abstract

Keywords

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