First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe2P4O12

被引：3
作者：
Rerksompus, Pathompong [1 ]
Sarasamak, Kanoknan [1 ,2 ,3 ]
Boonchom, Banjong [4 ]
Thanomngam, Pitiporn [1 ,2 ,3 ]
机构：
[1] King Mongkuts Inst Technol Ladkrabang, Coll Nanotechnol, Bangkok 10520, Thailand
[2] Commiss Higher Educ, Thailand Ctr Excellence Phys, ThEP Ctr, Bangkok 10400, Thailand
[3] King Mongkuts Inst Technol Ladkrabang, Nanotec KMITL Ctr Excellence Nanoelect Devices, Bangkok 10520, Thailand
[4] King Mongkuts Inst Technol Ladkrabang, Dept Chem, Fac Sci, Bangkok 10520, Thailand
来源：
FERROELECTRICS | 2015年 / 482卷 / 01期
关键词：
Ferromagnetic materials; structure; electronic property; first-principles calculation; MAGNETIC-PROPERTIES; MN; CO; CYCLOTETRAPHOSPHATES; DECOMPOSITION; NI;
D O I：
10.1080/00150193.2015.1057083
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Structural and electronic properties of Fe2P4O12 have been investigated using first-principles calculation technique. The results indicated that the Fe2P4O12 structure is monoclinic of C-2/c with lattice parameters of a = 12.228 angstrom, b = 8.530 angstrom, c = 9.835 angstrom and = 118.67 degrees. Two nonequivalent octahedral FeO6 from the calculation have an average Fe-O distance of 2.143 angstrom. Both FeO6 are dominated by covalent interactions assigned to Fe-3d and O-2p at the valent electronic states. The DOS calculation gives well explanation on its half-metallic ferromagnetic property. These results are in very good agreement with the previous experimental reports.
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收藏
页码：113 / 120
页数：8
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