Theoretical prediction of magnetic properties of Ba(Ti1-xMx)O3 (M=Sc,V,Cr,Mn,Fe,Co,Ni,Cu)

被引：0
|
作者：
Nakayama, Hiroyuki [1 ,2 ]
Katayama-Yoshida, Hiroshi [1 ,2 ]
机构：
[1] Japan Synchrotron Radiation Research Institute (JASRI), 1-1 Kouto, Mikazuki, Hyogo 679-5198, Japan
[2] Department of Condensed Matter Physics, Institute of Scientific and Industrial Reserach (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan
来源：
Japanese Journal of Applied Physics, Part 2: Letters | 2001年 / 40卷 / 12 B期
关键词：
Antiferromagnetism - Approximation theory - Electron energy levels - Ferromagnetism - Magnetization - Semiconductor doping - Transition metal compounds;
D O I：
10.1143/jjap.40.l1355
中图分类号：
学科分类号：
摘要：
We have performed ab-initio total energy calculations for the system of BaTiO3 doped with 3d transition metal (from Sc to Cu), within the framework of the local spin-density approximation (LSDA). Total energies corresponding to the nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations of the magnetic ordering were calculated to examine the magnetic stability. The results predict that the Cr-, Mn-, and Fe-doped BaTiO3 are candidates for ferromagnetic fabrication. Above all, Mn-doped BaTiO3 is the most promising, although carrier doping is necessary.
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