Electronic structure and magnetic and optical properties of double perovskite Bi2FeCrO6 from first-principles investigation

doi:10.1088/1674-1056/22/4/047506

中国物理B ›› 2013, Vol. 22 ›› Issue (4): 47506-047506.doi: 10.1088/1674-1056/22/4/047506

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation

宋哲文^{a b}, 刘邦贵^a

a Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
b School of Physics, Peking University, Beijing 100871, China

收稿日期:2012-12-03 修回日期:2013-01-06 出版日期:2013-03-01 发布日期:2013-03-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359 and 10874232) and by the National Basic Research Program of China (Grant No. 2012CB932302).

Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation

Song Zhe-Wen (宋哲文)^{a b}, Liu Bang-Gui (刘邦贵)^a

a Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
b School of Physics, Peking University, Beijing 100871, China

Received:2012-12-03 Revised:2013-01-06 Online:2013-03-01 Published:2013-03-01
Contact: Liu Bang-Gui E-mail:bgliu@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359 and 10874232) and by the National Basic Research Program of China (Grant No. 2012CB932302).

摘要/Abstract

摘要： Double perovskite Bi₂FeCrO₆, related with multiferroic BiFeO₃, is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than previous calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These result are useful to understanding such perovskite materials and exploring their potential applications.

关键词: magnetic materials, first principles calculation

Abstract: Double perovskite Bi₂FeCrO₆, related with multiferroic BiFeO₃, is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than previous calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These result are useful to understanding such perovskite materials and exploring their potential applications.

Key words: magnetic materials, first principles calculation

中图分类号: (Studies of specific magnetic materials)

75.50.-y

71.20.-b (Electron density of states and band structure of crystalline solids) 75.10.-b (General theory and models of magnetic ordering) 85.75.-d (Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields)

宋哲文, 刘邦贵. Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation[J]. 中国物理B, 2013, 22(4): 47506-047506.

Song Zhe-Wen (宋哲文), Liu Bang-Gui (刘邦贵). Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation[J]. Chin. Phys. B, 2013, 22(4): 47506-047506.

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Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation

Electronic structure and magnetic and optical properties of double perovskite Bi₂FeCrO₆ from first-principles investigation

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