First-principles calculations of defects near a grain boundary in MgO

K. P. McKenna; A. L. Shluger

doi:10.1103/PhysRevB.79.224116

First-principles calculations of defects near a grain boundary in MgO

K. P. McKenna, A. L. Shluger

Physics

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

Abstract

The electronic structure of oxygen vacancy and proton defects close to grain boundaries in MgO are calculated using first principles methods. These defects, in various charge states, favorably segregate to grain boundaries and can trap electrons. The interplay between electron and defect segregation provides a mechanism for charge to build up at boundaries, for example, under irradiation or applied electrical voltage. The theoretical calculations presented provide insight into the complex electronic properties of metal-oxide grain boundaries that can be difficult to obtain by experiment alone but which are important for many applications.

Original language	English
Article number	224116
Number of pages	11
Journal	Physical Review B
Volume	79
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.79.224116
Publication status	Published - 25 Jun 2009

Keywords

ab initio calculations
electron traps
grain boundaries
impurity states
magnesium compounds
segregation
vacancies (crystal)
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
AB-INITIO
ATOMISTIC SIMULATION
SINGLE-CRYSTALS
IONIC-CRYSTALS
SPACE-CHARGE
THIN-FILMS
SURFACE
OXIDES

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10.1103/PhysRevB.79.224116

Cite this

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title = "First-principles calculations of defects near a grain boundary in MgO",

abstract = "The electronic structure of oxygen vacancy and proton defects close to grain boundaries in MgO are calculated using first principles methods. These defects, in various charge states, favorably segregate to grain boundaries and can trap electrons. The interplay between electron and defect segregation provides a mechanism for charge to build up at boundaries, for example, under irradiation or applied electrical voltage. The theoretical calculations presented provide insight into the complex electronic properties of metal-oxide grain boundaries that can be difficult to obtain by experiment alone but which are important for many applications.",

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author = "McKenna, {K. P.} and Shluger, {A. L.}",

year = "2009",

month = jun,

day = "25",

doi = "10.1103/PhysRevB.79.224116",

language = "English",

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journal = "Physical Review B",

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publisher = "American Physical Society",

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AU - Shluger, A. L.

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N2 - The electronic structure of oxygen vacancy and proton defects close to grain boundaries in MgO are calculated using first principles methods. These defects, in various charge states, favorably segregate to grain boundaries and can trap electrons. The interplay between electron and defect segregation provides a mechanism for charge to build up at boundaries, for example, under irradiation or applied electrical voltage. The theoretical calculations presented provide insight into the complex electronic properties of metal-oxide grain boundaries that can be difficult to obtain by experiment alone but which are important for many applications.

AB - The electronic structure of oxygen vacancy and proton defects close to grain boundaries in MgO are calculated using first principles methods. These defects, in various charge states, favorably segregate to grain boundaries and can trap electrons. The interplay between electron and defect segregation provides a mechanism for charge to build up at boundaries, for example, under irradiation or applied electrical voltage. The theoretical calculations presented provide insight into the complex electronic properties of metal-oxide grain boundaries that can be difficult to obtain by experiment alone but which are important for many applications.

KW - ab initio calculations

KW - electron traps

KW - grain boundaries

KW - impurity states

KW - magnesium compounds

KW - segregation

KW - vacancies (crystal)

KW - TOTAL-ENERGY CALCULATIONS

KW - WAVE BASIS-SET

KW - AB-INITIO

KW - ATOMISTIC SIMULATION

KW - SINGLE-CRYSTALS

KW - IONIC-CRYSTALS

KW - SPACE-CHARGE

KW - THIN-FILMS

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KW - OXIDES

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DO - 10.1103/PhysRevB.79.224116

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SN - 1098-0121

VL - 79

JO - Physical Review B

JF - Physical Review B

IS - 22

M1 - 224116

ER -

First-principles calculations of defects near a grain boundary in MgO

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Condensed Matter and Materials Physics 2011

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First-principles calculations of defects near a grain boundary in MgO

Abstract

Keywords

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Condensed Matter and Materials Physics 2011

Cite this