Journal of Superconductivity and Novel Magnetism

, Volume 32, Issue 12, pp 3965–3969 | Cite as

First-Principles Study of Ferromagnetic KxCa1−xN Novel Alloy

  • H. Djebbar
  • A. LakdjaEmail author
Original Paper


We report a first-principles investigation of electronic and magnetic properties of KxCa1−xN novel alloy. Results on total energy calculations confirm a ferromagnetic order for all K concentration with a total magnetic moment ranging from 1 to 2μB per cation. As for the parent compounds, CaN and KN, the origin of magnetism arises from the polarization of the nitrogen p-orbitals. The variation of the lattice constant as function with K composition exhibits a deviation from the Vegard’s law. From the spin-polarized calculations, we show that the half-metallic gap increase with K composition, whereas energy band gap in the semiconducting spin part remains constant around 3 eV.


First-principles theory Magnetic semiconductors Alloys Alkali and alkaline earth metals 



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Authors and Affiliations

  1. 1.Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie MoléculaireUniversité Djillali Liabès de Sidi-Bel-AbbèsSidi-Bel-AbbèsAlgeria

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