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.
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)
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