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

被引：134

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.

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页码：L1355 / L1358

页数：4

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