Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

Maurizia Palummo; Madeleine Meyer; Lucia Reining; Giovanni Onida

doi:10.1103/PhysRevB.64.045119

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

Maurizia Palummo
, Madeleine Meyer
, Lucia Reining
, Giovanni Onida

Laboratoire des Solides Irradiés
University of Rome “Tor Vergata”

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

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 (formula presented) 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.

Original language	English
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	64
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.64.045119
Publication status	Published - 1 Jan 2001

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title = "Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide",

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 (formula presented) 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.",

author = "Maurizia Palummo and Madeleine Meyer and Lucia Reining and Giovanni Onida",

year = "2001",

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doi = "10.1103/PhysRevB.64.045119",

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T1 - Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

AU - Palummo, Maurizia

AU - Meyer, Madeleine

AU - Reining, Lucia

AU - Onida, Giovanni

PY - 2001/1/1

Y1 - 2001/1/1

N2 - 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 (formula presented) 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.

AB - 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 (formula presented) 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.

UR - https://www.scopus.com/pages/publications/85038315991

U2 - 10.1103/PhysRevB.64.045119

DO - 10.1103/PhysRevB.64.045119

M3 - Article

AN - SCOPUS:85038315991

SN - 1098-0121

VL - 64

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 4

ER -

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

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