Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

Madeleine Meyer; Giovanni Onida; Maurizia Palummo; Lucia Reining

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

Madeleine Meyer
, Giovanni Onida
, Maurizia Palummo
, Lucia Reining

Laboratoire des Solides Irradiés
University of Rome “Tor Vergata”

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Numéro d'article	045119
Pages (de - à)	451191-451199
Nombre de pages	9
journal	Physical Review B - Condensed Matter and Materials Physics
Volume	64
Numéro de publication	4
état	Publié - 15 juil. 2001

Contient cette citation

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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 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.",

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

year = "2001",

month = jul,

day = "15",

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journal = "Physical Review B - Condensed Matter and Materials Physics",

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

AU - Meyer, Madeleine

AU - Onida, Giovanni

AU - Palummo, Maurizia

AU - Reining, Lucia

PY - 2001/7/15

Y1 - 2001/7/15

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 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.

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 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.

M3 - Article

AN - SCOPUS:0035878355

SN - 1098-0121

VL - 64

SP - 451191

EP - 451199

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 4

M1 - 045119

ER -

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

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