期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 81, 期 7, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.81.074702
关键词
multiferroic material; electronic structure; spontaneous polarization
资金
- National Natural Science Foundation of China [21071045]
- Program for New Century Excellent Talents in University [NCET-10-0132]
- Foundation of Henan University [SBGJ090508, 2009YBZR033]
The structural, electronic, magnetic, and ferroelectric properties of SbFeO3 are predicted using density-functional theory. It is found that the R3c phase is more stable than other phases. Total energy calculations reveal that the G-AFM phase has a lower energy than the A-AFM, C-AFM, and FM phases. Berry phase theory predicts that SbFeO3 has a large spontaneous polarization along the [111] direction.
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