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Bonding, magnetic properties and stability of the half-Heusler alloys LiMnZ (Z=N, P, Si) | L. Damewood
; B.Busemeyer
; M. Shaughnessy
; C. Y. Fong
; L. H. Yang
; C. Felser
; | Date: |
27 Jan 2013 | Abstract: | We examined the bonding and magnetic properties, as well as the stability, of
three magnetic half-Heusler alloys, namely LiMnZ, with Z=N, P or Si, in the
three different atomic ordering of the C1_b crystal structure (i.e. alpha,
beta, and gamma phases). At their respective optimized lattice constant, each
material in the primitive cell is a ferromagnetic metal. Assuming a proper
matching substrate could be found, alpha-LiMnN, LiMnSi in the beta and gamma
phases, and LiMnP in the alpha and beta phases can be ferromagnetic half-metals
at lattice constants larger than their optimized values. We also found that
alpha-Li_{0.75}MnP, beta-Li_{0.75}MnZ, and pnictide gamma-Li_{0.75}MnZ can be
half-metals at lattice constants slightly larger than the optimized values.
Subsequently, we found that ferromagnetic LiMnZ obeys a modified Slater-Pauling
curve, and all ferromagnetic Li_{0.75}MnZ, except for in the alpha phase, obey
a similar curve. By comparing beta-LiMnP to the metastable zinc blende phase of
MnP we determined the role of Li in the structure with respect to the elastic
stability, electronic properties, and magnetic properties. Finally, we examined
the possibility of antiferromagnetic ordering in these materials and found that
by using the tetragonal unit cell, consisting of two formula units, LiMnN and
LiMnP favor antiferromagnetic alignment. | Source: | arXiv, 1301.6367 | Services: | Forum | Review | PDF | Favorites |
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