First-principles study of electronic and magnetic properties in Co doped BaTiO3
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- 作者：Dan Cao ; Biao Liu ; Hailin Yu ; Wangyu Hu ; Mengqiu Cai
- 关键词：Solid State and Materials
- 刊名：The European Physical Journal B - Condensed Matter
- 出版年：2015
- 出版时间：March 2015
- 年：2015
- 卷：88
- 期：3
- 全文大小：975 KB
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- 刊物主题：Physics
Condensed Matter
Physics
Complexity
Fluids
Solid State Physics and Spectroscopy
Superconductivity, Superfluidity and Quantum Fluids- 出版者：Springer Berlin / Heidelberg
- ISSN：1434-6036
文摘
The electronic and magnetic properties of Co doped BaTiO3sub> have been investigated using the first-principle calculations within density functional theory. The nature of magnetism is mainly from the dopant Co atom with magnetic moment 3.15μ B sub>, suggesting the Co impurity atom with a high-spin configuration. With the increasing doping concentration, there exist mid-gap states at the Fermi level that increases the probability of electron transitions from valence band to conduction band. On the other hand, the O vacancy has a significant influence on the electronic and magnetic properties in doped BaTiO3sub> systems. The presence of O vacancy leads to the elapse of system magnetism from 4.78μ Bsub> to 1.0μ Bsub>, indicating the transition of the spin configuration of Co atom from a high-spin state to a low-spin one. The results are in good agreement with the experimental observations.