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Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

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  • Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide
Author
M Meyer
G Onida
Maurizia Palummo
Lucia Reining
Keywords
paper
Abstract

We present an ab initio pseudopotential calculation of the structural properties of stannous oxide SnO. We discuss the delicate balance of different contributions to the cohesion of this material, and compare the monoxide to the dioxide SnO2. We point out how different choices concerning the pseudopotential of tin may dramatically influence the resulting equilibrium structure of SnO, and show that the physically most appropriate choice leads to excellent agreement with experiment.

Year of Publication
2001
Journal
Phys. Rev. B
Volume
6404
Date Published
JUL 15
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