First-principles Study on the Half-metallicity and Magnetism of the (001) Surfaces of (AlP)1/(CrP)1 Superlattice

Title & Authors
First-principles Study on the Half-metallicity and Magnetism of the (001) Surfaces of (AlP)1/(CrP)1 Superlattice
Bialek, Beata; Lee, Jae Il;

Abstract
The half-metallicity and magnetism of the (001) surfaces of $\small{(AlP)_1/(CrP)_1}$ superlattice were investigated by means of FLAPW (Full-potential Liniarized Augmented Plane Wave) method. We considered four types of (001) surface termination, i.e., Al(S)-, Cr(S)-, P(S)Al(S-1)- and P(S)Cr(S-1)-term systems. We found that only Cr(S)-term system maintains the half-metallicity at the surface as only this system has the calculated magnetic moment of integer number of bohr magnetons. The magnetic moment of Cr(S) atom in the system was $\small{3.02{\mu}_B}$ which was increased from the bulk value by the effects of band narrowing and increased spin-splitting at the surface. The electronic density of states of the P(S) atom in the P(S)Al(S-1)-term showed very sharp surface states due to the broken $\small{p_z}$ bonds at the surface. We found there is still a strong p-d hybridization between the P(S) and Cr(S-1) layers in the P(S)Cr(S-1)-term which causes a considerable increase of magnetic moment of P(S) atom.
Keywords
$\small{(AlP)_1/(CrP)_1}$ superlattice;surface magnetism;half-metallicity;electronic structure calculation;
Language
Korean
Cited by
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