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Chin. Phys. B, 2009, Vol. 18(6): 2487-2491    DOI: 10.1088/1674-1056/18/6/061

Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6

Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民)
School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
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.
Keywords:  multiferroics      density functional theory      density of states      Pb2TiVO2  
Received:  20 December 2008      Revised:  05 February 2009      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  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)  

Cite this article: 

Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6 2009 Chin. Phys. B 18 2487

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