Ab initio study of the SrTiO 3 , BaTiO 3 and PbTiO 3 (0 0 1) surfaces

R. I. Eglitis; S. Piskunov; E. Heifets; E. A. Kotomin; G. Borstel

doi:10.1016/j.ceramint.2003.12.176

Ab initio study of the SrTiO ₃ , BaTiO ₃ and PbTiO ₃ (0 0 1) surfaces

R. I. Eglitis^*
, S. Piskunov
, E. Heifets
, E. A. Kotomin
, G. Borstel

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

59 Atsauces (Scopus)

Kopsavilkums

The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO₃ (STO), BaTiO₃ (BTO) and PbTiO₃ (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1989-1992
Lapu skaits	4
Žurnāls	Ceramics International
Sējums	30
Izdevuma numurs	7
DOIs	https://doi.org/10.1016/j.ceramint.2003.12.176
Publikācijas statuss	Publicēts - 2004
Pasākums	3rd Asian Meeting on Electroceramics - Singapore, Singapūra Ilgums: 7 dec. 2003 → 11 dec. 2003

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10.1016/j.ceramint.2003.12.176

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title = "Ab initio study of the SrTiO 3 , BaTiO 3 and PbTiO 3 (0 0 1) surfaces",

abstract = "The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites.",

keywords = "Ab initio calculations, BaTiO, Electronic structure, PbTiO, Single crystal surfaces, SrTiO, Surface relaxation",

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

year = "2004",

doi = "10.1016/j.ceramint.2003.12.176",

language = "English",

volume = "30",

pages = "1989--1992",

journal = "Ceramics International",

issn = "0272-8842",

publisher = "Elsevier Ltd",

number = "7",

note = "3rd Asian Meeting on Electroceramics ; Conference date: 07-12-2003 Through 11-12-2003",

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TY - JOUR

T1 - Ab initio study of the SrTiO 3 , BaTiO 3 and PbTiO 3 (0 0 1) surfaces

AU - Eglitis, R. I.

AU - Piskunov, S.

AU - Heifets, E.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 2004

Y1 - 2004

N2 - The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites.

AB - The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites.

KW - Ab initio calculations

KW - BaTiO

KW - Electronic structure

KW - PbTiO

KW - Single crystal surfaces

KW - SrTiO

KW - Surface relaxation

UR - https://www.scopus.com/pages/publications/4344716059

U2 - 10.1016/j.ceramint.2003.12.176

DO - 10.1016/j.ceramint.2003.12.176

M3 - Conference article

AN - SCOPUS:4344716059

SN - 0272-8842

VL - 30

SP - 1989

EP - 1992

JO - Ceramics International

JF - Ceramics International

IS - 7

T2 - 3rd Asian Meeting on Electroceramics

Y2 - 7 December 2003 through 11 December 2003

ER -