First-principles study on the multiferroelectricity of Mn doped BaTiO3

被引：0

作者：

Quan, Li ^{[1
]}

Shi, Jian-Zhang ^{[1
,2
]}

Li, Jin-Ming ^{[1
]}

Boggs, James ^{[2
]}

Bersuker, Issac ^{[2
]}

机构：

[1] School of Technical Physics, Xidian University, Xi'an 710071, China

[2] University of Texas, Austin, TX, 78712, United States

来源：

Rengong Jingti Xuebao/Journal of Synthetic Crystals | 2013年 / 42卷 / 03期

关键词：

Batio - Ferroelectric property - First-principles - First-principles calculation - Local magnetic moments - Multiferroic materials - Multiferroics - Spontaneous polarizations;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Tetragonal BaTiO3 doped with transition metal Mn were systematically studied by first-principles calculations. Changes in electronic structure before and after Mn-doped BaTiO3 and initiators of the magnetic properties were investigated. It was found that BaTiO3 doped with Mn can possess considerable ferromagnetism. The magnetic mainly came from Mn ion local magnetic moment, and with the increase concentration of Mn ions, the magnetic can be improved. It was also found that distortion in 001 direction and spontaneous polarization existed in the doping system. So the ferroelectric properties of BaTiO3 still maintained well. The calculated results implied that Mn-doped BaTiO3 is hopeful of being a new type of promising multiferroic material.

引用

页码：533 / 536