Hydrogen impurity in SrTiO3: Structure, electronic properties and migration

Luis Villamagua; Rafael Barreto; Luis Miguel Prócel; Arvids Stashans

doi:10.1088/0031-8949/75/3/024

Hydrogen impurity in SrTiO₃: Structure, electronic properties and migration

Luis Villamagua^*
, Rafael Barreto
, Luis Miguel Prócel
, Arvids Stashans

^*Corresponding author for this work

Universidad Técnica Particular de Loja
Escuela Politecnica Nacional

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

13 Scopus citations

Abstract

The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO₃ crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated.

Original language	English
Article number	024
Pages (from-to)	374-378
Number of pages	5
Journal	Physica Scripta
Volume	75
Issue number	3
DOIs	https://doi.org/10.1088/0031-8949/75/3/024
State	Published - 1 Mar 2007

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10.1088/0031-8949/75/3/024

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abstract = "The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated.",

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T2 - Structure, electronic properties and migration

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AU - Barreto, Rafael

AU - Prócel, Luis Miguel

AU - Stashans, Arvids

PY - 2007/3/1

Y1 - 2007/3/1

N2 - The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated.

AB - The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated.

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U2 - 10.1088/0031-8949/75/3/024

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M3 - Artículo

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ER -

Hydrogen impurity in SrTiO₃: Structure, electronic properties and migration

Abstract

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