Half-metallic ferromagnetism study in binary compounds XN (X=Li, Na and K) using ab-initio calculations

A.V. GIL REBAZA; L. ERRICO; E.L. PELTZER Y BLANCÁ

Workshop; Workshop on Novel Methods for Electronic Structure Calculations; 2013

Half-metallic (HM) ferromagnets, where the majority spin band is metallic while the minority one is semiconducting, leading to a full spin polarization at the Fermi level, have been attracting more research interest because of their potential applications in spintronic devices. Since the first predicted HM ferromagnets in heusler alloys [1], different classes of HM have been predicted theoretically or synthesized experimentally based on transition metal with 3d orbitals. However, there are other kinds of HM alloys without transition metal named d0 HM ferromagnets [2]. In this work, we applied ab-initio calculations based on the density functional theory in order to study some d0 HM ferromagnets, such as the binary compounds LiN, NaN, and KN for the rock-salt (RS) and CsCl structure. All calculations have been performed using the FP-LAPW method (Wien2k) [3], where the exchange-correlation has been described by GGA-PBE [4] scheme and considering spin polarization. Furthermore, in order to improve the band gap of the minority spin band, calculations using mBJ [5] exchange potential corrections has been considered