Half-metallic ferromagnetism of ZnxMn1−xO compounds: A first-principles study

Abstract

a b s t r a c tFirst-principle calculations were performed to investigate the structural, electronic and magnetic properties of Zn x Mn 1Àx O compounds (x ¼ 0.0, 0.25, 0.50, 0.75 and 1.0) in a wurtzite-type structure. The full-potential linearized augmented-plane-wave (FP-LAPW) method was used, as implemented in the WIEN2k code. The analysis of the structural properties shows that the constant increases linearly according to Vegard's law, with the increment of the Zn concentration in the structure, while the bulk modulus increases. The electronic density studies show that the Zn x Mn 1Àx O compounds (x ¼ 0.25, 0.50 and 0.75) have a half-metallic behavior with a magnetic spin polarization of 100% and a magnetic moment of~5 m b /atom-Mn. The ferromagnetic state comes from the hybridization of the Mn-3d and O2p states that cross the Fermi level. These compounds are good candidates for spintronic applications.

VN/TiN, CrN/TiN and MnN/TiN superlattices, new materials for hard coatings: a computational study

“…Consequently, 2p-3d hybridization is responsible for the ferromagnetic coupling in multilayers. Additionally, in each multilayer the hybridization between the metal states 3d-V (3d-Cr, 3d-Mn) and the non-metallic states 2p-N that cross the Fermi level, they result in a strong covalent bond responsible for the high rigidity of the multilayers [16], [17] and therefore they are responsible for the high hardness of the multilayers.…”

Theoretical investigation of the electronic and magnetic properties of TM (TM=Ti, V, and Cr)-doped w-BN compound

“…For these applications, ferromagnetism at room temperature is a requirement. Recently, high-temperature ferromagnetism has been reported by many researchers for several types of transition-metal (TM)-doped semiconducting oxides and nitrides [21][22][23]. Kurdyumov et al [19] and Soma et et al [20] grew and characterized w-BN.…”

Theoretical calculation of half-metallic ferromagnetism in Al1-xVxN compound

“…For these applications, ferromagnetism at room temperature is a requirement. Recently, high-temperature ferromagnetism has been reported by many researchers in several types of transition-metal (TM)-doped semiconducting oxides and nitrides (Gonzalez et al, 2011;Vargas-Hernadez et al, 2015;Frazier et al, 2003). In particular, many theoretical and experimental works performed on the *Corresponding author.…”