First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu

doi:10.1016/j.physb.2007.09.057

First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO₃

Chenliang Li
, Biao Wang^*
, Rui Wang
, Hai Wang
, Xiaoyan Lu

^*Corresponding author for this work

School of Astronautics, Harbin Institute of Technology
State Key Laboratory of Optoelectronic Materials and Technologies
Harbin Institute of Technology

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

78 Scopus citations

Abstract

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO₃ were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO₃ has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO₃ presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO₃ is a promising dielectric material.

Original language	English
Pages (from-to)	539-543
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	403
Issue number	4
DOIs	https://doi.org/10.1016/j.physb.2007.09.057
State	Published - 1 Mar 2008
Externally published	Yes

Keywords

Density functional theory
Elastic constants
Electronic properties
Optical properties
Structural properties

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10.1016/j.physb.2007.09.057

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title = "First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3",

abstract = "The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material.",

keywords = "Density functional theory, Elastic constants, Electronic properties, Optical properties, Structural properties",

author = "Chenliang Li and Biao Wang and Rui Wang and Hai Wang and Xiaoyan Lu",

year = "2008",

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doi = "10.1016/j.physb.2007.09.057",

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TY - JOUR

T1 - First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

AU - Li, Chenliang

AU - Wang, Biao

AU - Wang, Rui

AU - Wang, Hai

AU - Lu, Xiaoyan

PY - 2008/3/1

Y1 - 2008/3/1

N2 - The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material.

AB - The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material.

KW - Density functional theory

KW - Elastic constants

KW - Electronic properties

KW - Optical properties

KW - Structural properties

UR - https://www.scopus.com/pages/publications/38049047932

U2 - 10.1016/j.physb.2007.09.057

DO - 10.1016/j.physb.2007.09.057

M3 - 文章

AN - SCOPUS:38049047932

SN - 0921-4526

VL - 403

SP - 539

EP - 543

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 4

ER -

First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO₃

Abstract

Keywords

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