First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO3

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

doi:10.1016/j.commatsci.2007.09.008

First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO₃

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

^*Corresponding author for this work

School of Astronautics, Harbin Institute of Technology
Sun Yat-Sen University
Harbin Institute of Technology

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

48 Scopus citations

Abstract

The structural parameters, elastic, electronic, and optical properties of orthorhombic BiGaO₃ were investigated by the density functional theory. The calculated structural parameters are in agreement with previous calculation and experimental data. The structural stability of BiGaO₃ has been confirmed by calculations of the elastic constants. The energy band structure, density of states, and Mulliken charge population were obtained. BiGaO₃ presents a direct band gap of 2.03 eV. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures.

Original language	English
Pages (from-to)	614-618
Number of pages	5
Journal	Computational Materials Science
Volume	42
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2007.09.008
State	Published - Jun 2008
Externally published	Yes

Keywords

Density functional theory
Elastic constants
Electronic properties
Optical properties
Structural properties

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10.1016/j.commatsci.2007.09.008

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title = "First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO3",

abstract = "The structural parameters, elastic, electronic, and optical properties of orthorhombic BiGaO3 were investigated by the density functional theory. The calculated structural parameters are in agreement with previous calculation and experimental data. The structural stability of BiGaO3 has been confirmed by calculations of the elastic constants. The energy band structure, density of states, and Mulliken charge population were obtained. BiGaO3 presents a direct band gap of 2.03 eV. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures.",

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",

month = jun,

doi = "10.1016/j.commatsci.2007.09.008",

language = "英语",

volume = "42",

pages = "614--618",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO3

AU - Li, Chenliang

AU - Wang, Biao

AU - Wang, Rui

AU - Wang, Hai

AU - Lu, Xiaoyan

PY - 2008/6

Y1 - 2008/6

N2 - The structural parameters, elastic, electronic, and optical properties of orthorhombic BiGaO3 were investigated by the density functional theory. The calculated structural parameters are in agreement with previous calculation and experimental data. The structural stability of BiGaO3 has been confirmed by calculations of the elastic constants. The energy band structure, density of states, and Mulliken charge population were obtained. BiGaO3 presents a direct band gap of 2.03 eV. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures.

AB - The structural parameters, elastic, electronic, and optical properties of orthorhombic BiGaO3 were investigated by the density functional theory. The calculated structural parameters are in agreement with previous calculation and experimental data. The structural stability of BiGaO3 has been confirmed by calculations of the elastic constants. The energy band structure, density of states, and Mulliken charge population were obtained. BiGaO3 presents a direct band gap of 2.03 eV. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures.

KW - Density functional theory

KW - Elastic constants

KW - Electronic properties

KW - Optical properties

KW - Structural properties

UR - https://www.scopus.com/pages/publications/43049163855

U2 - 10.1016/j.commatsci.2007.09.008

DO - 10.1016/j.commatsci.2007.09.008

M3 - 文章

AN - SCOPUS:43049163855

SN - 0927-0256

VL - 42

SP - 614

EP - 618

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO₃

Abstract

Keywords

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