Magnetic properties for the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co): A ?rst-principles study

Pan Jiangling; Ni Jun; Yang Bingchu

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Magnetic properties for the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co): A ?rst-principles study

Pan Jiangling 1 #,Ni Jun 1 *,Yang Bingchu 2

1.Department of Physics, Tsinghua University

2.School of Physics Science and Technology, Central South University

*Correspondence author

#Submitted by

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Funding: none

Opened online:27 December 2010

Accepted by: none

Citation: Pan Jiangling,Ni Jun,Yang Bingchu.Magnetic properties for the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co): A ?rst-principles study[OL]. [27 December 2010] http://en.paper.edu.cn/en_releasepaper/content/4398132

We have investigated the magnetic properties of the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co) in the MoSi2 type structure by ?rst-principles calculations. In the GGA+U calculations, we predict VAl2 and CoAl2 to be half-metallic ferromagnets. The transition-metal aluminides alloys, such as (CrFe)0.5Al2 and (MnFe)0.5Al2, obtained by substitution of half of the transition-metal atoms by other transition-metal atoms are nearly half-metals with high spin polarizations at the Fermi level. The density of states of these materials exhibit the features of a spin-up gap or a spin-down gap at the Fermi level. The total magnetic moments for these half-metals are integers and obey the Slater-Pauling rule of scaling linearly with the total number of the valence electrons in the unit cell in the form of Mt=Nt-28(or Mt=28-Nt). CrAl2 and MnAl2 are antiferromagnets, but their ferromagnetic spin con?gurations also show half-metallicity.

Keywords:Condensed matter Physics; Transition-metal aluminide; Half-metal; Magnetic properties; First-principles calculation.

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