期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 40, 页码 27136-27144出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp04310g
关键词
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资金
- National Natural Science Foundation of China [11321202, 11472242]
- Institute of Systems Engineering at China Academy of Engineering Physics [2013KJZ02]
- JSPS [25000012, 26289006]
- Grants-in-Aid for Scientific Research [26289006, 15K13831, 25000012] Funding Source: KAKEN
Mechanical control of magnetism in perovskite oxides is an important and promising approach in spintronics. Based on the first-principles calculations, we demonstrate that a negative pressure leads to a great enhancement of magnetic moment in deficient SrTiO3 with oxygen vacancies, whereas a positive pressure results in the gradual disappearance of magnetism. Spin charge density, Bader charge analysis and electronic density of states successfully elucidate the origin and underlying physics of the enhancement and disappearance of magnetism. It is found that the split electronic states of d(z2), d(yz) and d(zx) in the 3d orbitals of Ti atoms remarkably contribute to the occupancy of majority spin states under negative pressure, which induces a large magnetic moment. Under positive pressure, however, the equal occupancy of both majority and minority t(2g) and e(g) states leads to the disappearance of magnetization. In addition, both negative and positive pressures can largely lower the vacancy formation enthalpy, suggesting that the oxygen vacancy is preferable with pressure. Our findings may provide a mechanism to achieve the pressure control of magnetization in nonmagnetic perovskite oxides.
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