期刊
EUROPEAN PHYSICAL JOURNAL B
卷 88, 期 3, 页码 -出版社
SPRINGER
DOI: 10.1140/epjb/e2015-50491-1
关键词
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资金
- National Natural Science Foundation of China [51172067, 11347106, 51402275]
- Hunan Provincial Natural Science Fund for Distinguished Young Scholars [13JJ1013]
- Zhejiang Provincial Natural Science Foundation for Young Scholars [LQ13A040001]
- Specialized Research Fund for the Doctoral Program of Higher Education [20130161110036]
- New Century Excellent Talents in University [NCET-12-0171]
The electronic and magnetic properties of Co doped BaTiO3 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 3.15 mu(B), 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 BaTiO3 systems. The presence of O vacancy leads to the elapse of system magnetism from 4.78 mu(B) to 1.0 mu(B), 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.
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