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

被引:133
作者
Nakayama, H
Katayama-Yoshida, H
机构
[1] Japan Synchrotron Radiat Res Inst JASRI, Mikazuki, Hyogo 6795198, Japan
[2] Osaka Univ, ISIR, Dept Condensed Matter Phys, Osaka 5670047, Japan
来源
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS | 2001年 / 40卷 / 12B期
关键词
ab initio calculation; perovskite oxides; barium titanate; magnetism; material design;
D O I
10.1143/JJAP.40.L1355
中图分类号
O59 [应用物理学];
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 Se 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.
引用
收藏
页码:L1355 / L1358
页数:4
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