2009/09/09 by Abdesalem Houari, Houari, Abdesalem, Samir F. Matar +5
Engineering · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #GaN-based semiconductor devices and materials #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0909.1676
17 pages, 7 figures
arxiv created 2009/09/09 · openalex publication_date 2009/09/09 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional for treating the effects of exchange and correlation. Band structure calculations show that ScN is semiconductor with a narrow indirect band gap Γ-X of 0.54 eV. The total-energy versus volume calculations show that ternary Sc0.75Mn0.25N nitride is more stable in face centered tetragonal-rocksalt (fct-rocksalt) structure, found experimentally, than the cubic rocksalt one. Spin polarized results, at theoretical equilibrium, indicate that the ground state of Sc0.75Mn0.25N is ferromagnetic with a high moment at Mn-atom (3.44μB), and zero moment on Sc and N ones. The magnetovolume effects of Mn-substitution in ScN lattice are discussed. The electronic structures analyzed from site/spin projected density of states and chemical bonding, for both the mononitride and the ternary alloy, are reported. A discussion of the structural and magnetic properties of Sc0.75Mn0.25N is given with a comparison to ScN, in order to get insights of the Mn-substitution effects.