Semiconducting (Half-Metallic) Ferromagnetism in Mn(Fe) Substituted Pt and Pd Nitrides

Abdesalem Houari; Samir F. Matar; Volker Eyert

doi:10.1103/PhysRevB.82.241201

paper

Semiconducting (Half-Metallic) Ferromagnetism in Mn(Fe) Substituted Pt and Pd Nitrides

arXiv:1101.1635 · doi:10.1103/PhysRevB.82.241201

Abstract

Using first principles calculations as based on density functional theory, we propose a class of so far unexplored diluted ferromagnetic semiconductors and half-metals. Here, we study the electronic properties of recently synthesized $4 d$ and $5 d$ transition metal dinitrides. In particular, we address Mn- and Fe-substitution in PtN $_{2}$ and PdN $_{2}$ . Structural relaxation shows that the resulting ordered compounds, Pt $_{0.75}$ (Mn,Fe) $_{0.25}$ N $_{2}$ and Pd $_{0.75}$ (Mn,Fe) $_{0.25}$ N $_{2}$ , maintain the cubic crystal symmetry of the parent compounds. On substitution, all compounds exhibit long-range ferromagnetic order. While both Pt $_{0.75}$ Mn $_{0.25}$ N $_{2}$ and Pd $_{0.75}$ Mn $_{0.25}$ N $_{2}$ are semiconducting, Fe-substitution causes half-metallic behavior for both parent materials.

4 pages, 4 figures

Semiconducting (Half-Metallic) Ferromagnetism in Mn(Fe) Substituted Pt and Pd Nitrides

Abstract

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