First principles investigation on the electronic, magnetic and optical properties of Bi0.8M0.2Fe0.9Co0.1O3 (M = La, Gd, Er, Lu)

Ning Gao; Wei Chen; Ren Zhang; Jian Zhang; Zhenli Wu; Weiwei Mao; Jianping Yang; Xing'ao Li; Wei Huang

doi:10.1016/j.comptc.2016.03.001

First principles investigation on the electronic, magnetic and optical properties of Bi_0.8M_0.2Fe_0.9Co_0.1O₃ (M = La, Gd, Er, Lu)

Ning Gao, Wei Chen, Ren Zhang, Jian Zhang, Zhenli Wu, Weiwei Mao, Jianping Yang, Xing'ao Li, Wei Huang

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

29 Scopus citations

Abstract

The effect of La, Gd, Er and Lu dopings (0.2 per unit cell) on the electronic, magnetic and optical properties of BiFe_0.9Co_0.1O₃ (BFCO) were investigated by first-principles calculations. It is found that the La- and Er-dopings reduce the band gaps to 1.72 and 0.81 eV and convert the systems to half-metallic, while the Lu and Gd dopings convert the systems to metallic. Notably, the rare-earth element dopings can increase the total magnetic moments by ~0.2 μB per cell. The static dielectric function ε₁(0) is equal to 9.0, 7.0, 7.4, 9.2 and 10.5 for the pristine Er-, La-, Gd- and Lu-doped BFCOs respectively. Moreover, the dopings significantly increase the optical reflectivity and the reflection index. Our results show that electronic, magnetic and optical properties in BFCO could be effectively modulated by rare-earth element dopings.

Original language	English
Pages (from-to)	36-42
Number of pages	7
Journal	Computational and Theoretical Chemistry
Volume	1084
DOIs	https://doi.org/10.1016/j.comptc.2016.03.001
State	Published - 15 May 2016
Externally published	Yes

Keywords

Doped BFCO
Electronic structure
First-principles calculations
Optical properties
Rare-earth elements

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10.1016/j.comptc.2016.03.001

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title = "First principles investigation on the electronic, magnetic and optical properties of Bi0.8M0.2Fe0.9Co0.1O3 (M = La, Gd, Er, Lu)",

abstract = "The effect of La, Gd, Er and Lu dopings (0.2 per unit cell) on the electronic, magnetic and optical properties of BiFe0.9Co0.1O3 (BFCO) were investigated by first-principles calculations. It is found that the La- and Er-dopings reduce the band gaps to 1.72 and 0.81 eV and convert the systems to half-metallic, while the Lu and Gd dopings convert the systems to metallic. Notably, the rare-earth element dopings can increase the total magnetic moments by ~0.2 μB per cell. The static dielectric function ε1(0) is equal to 9.0, 7.0, 7.4, 9.2 and 10.5 for the pristine Er-, La-, Gd- and Lu-doped BFCOs respectively. Moreover, the dopings significantly increase the optical reflectivity and the reflection index. Our results show that electronic, magnetic and optical properties in BFCO could be effectively modulated by rare-earth element dopings.",

keywords = "Doped BFCO, Electronic structure, First-principles calculations, Optical properties, Rare-earth elements",

author = "Ning Gao and Wei Chen and Ren Zhang and Jian Zhang and Zhenli Wu and Weiwei Mao and Jianping Yang and Xing'ao Li and Wei Huang",

note = "Publisher Copyright: {\textcopyright} 2016 The Authors.",

year = "2016",

month = may,

day = "15",

doi = "10.1016/j.comptc.2016.03.001",

language = "英语",

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T1 - First principles investigation on the electronic, magnetic and optical properties of Bi0.8M0.2Fe0.9Co0.1O3 (M = La, Gd, Er, Lu)

AU - Gao, Ning

AU - Chen, Wei

AU - Zhang, Ren

AU - Zhang, Jian

AU - Wu, Zhenli

AU - Mao, Weiwei

AU - Yang, Jianping

AU - Li, Xing'ao

AU - Huang, Wei

PY - 2016/5/15

Y1 - 2016/5/15

N2 - The effect of La, Gd, Er and Lu dopings (0.2 per unit cell) on the electronic, magnetic and optical properties of BiFe0.9Co0.1O3 (BFCO) were investigated by first-principles calculations. It is found that the La- and Er-dopings reduce the band gaps to 1.72 and 0.81 eV and convert the systems to half-metallic, while the Lu and Gd dopings convert the systems to metallic. Notably, the rare-earth element dopings can increase the total magnetic moments by ~0.2 μB per cell. The static dielectric function ε1(0) is equal to 9.0, 7.0, 7.4, 9.2 and 10.5 for the pristine Er-, La-, Gd- and Lu-doped BFCOs respectively. Moreover, the dopings significantly increase the optical reflectivity and the reflection index. Our results show that electronic, magnetic and optical properties in BFCO could be effectively modulated by rare-earth element dopings.

AB - The effect of La, Gd, Er and Lu dopings (0.2 per unit cell) on the electronic, magnetic and optical properties of BiFe0.9Co0.1O3 (BFCO) were investigated by first-principles calculations. It is found that the La- and Er-dopings reduce the band gaps to 1.72 and 0.81 eV and convert the systems to half-metallic, while the Lu and Gd dopings convert the systems to metallic. Notably, the rare-earth element dopings can increase the total magnetic moments by ~0.2 μB per cell. The static dielectric function ε1(0) is equal to 9.0, 7.0, 7.4, 9.2 and 10.5 for the pristine Er-, La-, Gd- and Lu-doped BFCOs respectively. Moreover, the dopings significantly increase the optical reflectivity and the reflection index. Our results show that electronic, magnetic and optical properties in BFCO could be effectively modulated by rare-earth element dopings.

KW - Doped BFCO

KW - Electronic structure

KW - First-principles calculations

KW - Optical properties

KW - Rare-earth elements

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DO - 10.1016/j.comptc.2016.03.001

M3 - 文章

AN - SCOPUS:84961247110

SN - 2210-271X

VL - 1084

SP - 36

EP - 42

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

First principles investigation on the electronic, magnetic and optical properties of Bi_0.8M_0.2Fe_0.9Co_0.1O₃ (M = La, Gd, Er, Lu)

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