Stability of ferromagnetism in the half-metallic pnictides and similar compounds: A first-principles study

Details Stability of ferromagnetism in the half-metallic pnictides and similar compounds: A first-principles study Stability of ferromagnetism in the half-metallic pnictides and similar compounds: A first-principles study

2005-03-30

arxiv.org/abs/cond-mat/0503713v1

Journal of Physics: Condensed Matter 17, 3915 (2005)

Physics

Condensed Matter

Materials Science

17 pages, 6 figures

Scientific paper

10.1088/0953-8984/17/25/018

Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and calculate the Curie temperature within both the mean-field approximation (MFA) and random-phase approximation (RPA). We study two Cr compounds, CrAs and CrSe, and four Mn compounds: MnSi, MnGe, MnAs and MnC. MnC, MnSi and MnGe are isovalent to CrAs and MnAs is isoelectronic with CrSe. Ferromagnetism is particular stable for CrAs, MnSi and MnGe: All three compounds show Curie temperatures around 1000 K. On the other hand, CrSe and MnAs show a tendency to antiferromagnetism when compressing the lattice. In MnC the half-metallic gap is located in the majority-spin channel contrary to the other five compounds. The large half-metallic gaps, very high Curie temperatures, the stability of the ferromagnetism with respect to the variation of the lattice parameter and a coherent growth on semiconductors make MnSi and CrAs most promising candidates for the use in spintronics devises.

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