First-principles calculations of perovskite thin films

R. I. Eglitis; E. Heifets; E. A. Kotomin; J. Maier; G. Borstel

doi:10.1016/S1369-8001(02)00093-8

First-principles calculations of perovskite thin films

R. I. Eglitis^*
, E. Heifets
, E. A. Kotomin
, J. Maier
, G. Borstel

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Osnabrück University
California Institute of Technology
Max Planck Institute for Solid State Research

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

7 Citations (Scopus)

Abstract

The results of the electronic structure calculations for different surface terminations of SrTiO₃ (100) perovskite thin films are discussed. These calculations are based on ab initio Hartree-Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti-O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, especially for TiO₂ termination.

Original language	English
Pages (from-to)	129-134
Number of pages	6
Journal	Materials Science in Semiconductor Processing
Volume	5
Issue number	2-3
DOIs	https://doi.org/10.1016/S1369-8001(02)00093-8
Publication status	Published - Apr 2002

Keywords

Ab initio calculations
Atomic and electronic structure
Perovskite
SrTiO
Thin oxide films

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10.1016/S1369-8001(02)00093-8

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title = "First-principles calculations of perovskite thin films",

abstract = "The results of the electronic structure calculations for different surface terminations of SrTiO3 (100) perovskite thin films are discussed. These calculations are based on ab initio Hartree-Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti-O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, especially for TiO2 termination.",

keywords = "Ab initio calculations, Atomic and electronic structure, Perovskite, SrTiO, Thin oxide films",

author = "Eglitis, \{R. I.\} and E. Heifets and Kotomin, \{E. A.\} and J. Maier and G. Borstel",

year = "2002",

month = apr,

doi = "10.1016/S1369-8001(02)00093-8",

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T1 - First-principles calculations of perovskite thin films

AU - Eglitis, R. I.

AU - Heifets, E.

AU - Kotomin, E. A.

AU - Maier, J.

AU - Borstel, G.

PY - 2002/4

Y1 - 2002/4

N2 - The results of the electronic structure calculations for different surface terminations of SrTiO3 (100) perovskite thin films are discussed. These calculations are based on ab initio Hartree-Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti-O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, especially for TiO2 termination.

AB - The results of the electronic structure calculations for different surface terminations of SrTiO3 (100) perovskite thin films are discussed. These calculations are based on ab initio Hartree-Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti-O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, especially for TiO2 termination.

KW - Ab initio calculations

KW - Atomic and electronic structure

KW - Perovskite

KW - SrTiO

KW - Thin oxide films

UR - https://www.scopus.com/pages/publications/0036557649

U2 - 10.1016/S1369-8001(02)00093-8

DO - 10.1016/S1369-8001(02)00093-8

M3 - Article

AN - SCOPUS:0036557649

SN - 1369-8001

VL - 5

SP - 129

EP - 134

JO - Materials Science in Semiconductor Processing

JF - Materials Science in Semiconductor Processing

IS - 2-3

ER -

First-principles calculations of perovskite thin films

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Keywords

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