First principles investigations of electronic and magnetic properties of new rh.-B12N3

Abstract

Considering rhombohedral alpha-boron, rh-B12 as a matrix hosting interstitials particularly triatomic linear ones as in B12C3 better known as B4C, the subnitride B12N3 is proposed herein. The N3 triatomic linear alignment labeled N2-N1-N2 resembles that found in the ionic sodium azide NaN3 characterized by a very short d(N1-N2)= 1.16 A. Within DFT-based calculations B12N3 is found more cohesive than pristine B12 with larger inter-nitrogen separation of d(N1-N2)= 1.38 A}. The N1-N2 elongation is explained from the bonding of the two terminal N2 with one of the two B12 boron substructures forming 3B-N2-N1-N2-3B-like complex. A resulting non-bonding charge density localized on central N1 leads to the onset of a magnetic moment of 1 Bohr Magneton in a half-metal ferromagnetic ground state illustrated by projections of the magnetic charge density and the site and spin electronic density of states DOS.