Robust Half-Metallicity and Magnetic Properties of Cubic Perovskite CaFeO3
Zahid Ali1,2* , Iftikhar Ahmad1 , Banaras Khan1 , Imad Khan1
1 Materials Modeling Center, Department of Physics, University of Malakand, Chakdara, Dir(L), Pakistan2 Department of Physics, Hazara University, Mansehra, Pakistan
Abstract ：Theoretical studies of the cubic perovskite CaFeO3 are performed using the full potential linearized augmented plane-wave method with GGA+U . The calculated structural parameters are consistent with the experimental results. The tolerance factor reveals the cubic phase of the compound. The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (4μB ) demonstrate that CaFeO3 is half metal. Ferromagnetism in CaFeO3 is due to Fe+ 2 –Fe+
收稿日期: 2012-11-14
出版日期: 2013-04-28
:
75.50.Gg
(Ferrimagnetics)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
85.75.-d
(Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields)
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2013, Vol. 30 
