Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6

• 来源期刊: 中国物理B（英文版）
• 关键词: multiferroics density functional theory density of states Pb2TiVO6
• 年，卷（期）: 2009,（6）
• 页码范围: 2487-2491
• 页数: 5页
• 语种: 英文

摘要

First principles calculations within the projected augmented-wave (PAW) method, using the local spin density approximation plus U (LSDA+U) scheme, show that the tetragonal Pb2TiVO6 is a potential multiferroic material with antiferromagnetic (AFM) spin configuration. It has a magnetic moment of 1 μB in a one unit cell originating from the non-bonding orbital dxy in a majority spin channel and a band gap of 1.45 eV with proper U. The large BEC (Born effective charge) of Pb and Ti shows that the stereochemical activity of Pb and Ti may provide the possibility of switchable paths for the ferroelectricity in this hypothetical material. The insulating property and the lower resistivity in the recent prepared PbVO3 can be significantly improved by adopting the Ti.