Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

B. T. Cong; P. N.A. Huy; P. K. Schelling; J. W. Halley

doi:10.1007/BF02712805

Total energy calculation of perovskite, BaTiO₃, by self-consistent tight binding method

B. T. Cong, P. N.A. Huy, P. K. Schelling, J. W. Halley

Physics and Astronomy (Twin Cities)

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

3 Scopus citations

Abstract

We present results of numerical computation on some characteristics of BaTiO₃ such as total energy, rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and O 2p states. The results are compared with those of other more sophisticated methods.

Original language	English (US)
Pages (from-to)	155-158
Number of pages	4
Journal	Bulletin of Materials Science
Volume	26
Issue number	1
DOIs	https://doi.org/10.1007/BF02712805
State	Published - Jan 2003

Bibliographical note

Funding Information:
The authors thank the Vietnam Fundamental Research Program, the National Science Foundation Fund (USA), for support.

Keywords

BaTiO
Perovskite
Tight binding

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10.1007/BF02712805

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title = "Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method",

abstract = "We present results of numerical computation on some characteristics of BaTiO3 such as total energy, rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and O 2p states. The results are compared with those of other more sophisticated methods.",

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author = "Cong, {B. T.} and Huy, {P. N.A.} and Schelling, {P. K.} and Halley, {J. W.}",

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AU - Cong, B. T.

AU - Huy, P. N.A.

AU - Schelling, P. K.

AU - Halley, J. W.

N1 - Funding Information: The authors thank the Vietnam Fundamental Research Program, the National Science Foundation Fund (USA), for support.

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N2 - We present results of numerical computation on some characteristics of BaTiO3 such as total energy, rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and O 2p states. The results are compared with those of other more sophisticated methods.

AB - We present results of numerical computation on some characteristics of BaTiO3 such as total energy, rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and O 2p states. The results are compared with those of other more sophisticated methods.

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KW - Tight binding

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