中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2487-2491.doi: 10.1088/1674-1056/18/6/061

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Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6

冯宏剑, 刘发民   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • 收稿日期:2008-12-20 修回日期:2009-02-05 出版日期:2009-06-20 发布日期:2009-06-20

Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6

Feng Hong-Jian(冯宏剑)† and Liu Fa-Min(刘发民)‡   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • Received:2008-12-20 Revised:2009-02-05 Online:2009-06-20 Published:2009-06-20

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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 1μB 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.

关键词: multiferroics, density functional theory, density of states, Pb2TiVO2

Abstract: 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 Pb$_2$TiVO$_6$ is a potential multiferroic  material with antiferromagnetic (AFM) spin configuration. It has a magnetic moment of 1 $\mu_{\rm B}$ in a one unit cell originating from the non-bonding orbital $d_{xy}$ 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 PbVO$_3$ can be significantly improved by adopting the Ti.

Key words: multiferroics, density functional theory, density of states, Pb2TiVO2

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Ps (Other inorganic compounds) 75.80.+q (Magnetomechanical effects, magnetostriction) 77.80.-e (Ferroelectricity and antiferroelectricity)