Structural, Magnetic And Electronic Properties Of NbN Polymorphs By Ab-Initio Study

Abstract

The structural, electronic and magnetic properties of NbN are studied by ab initio method by considering the four polymorphs {B1 (rock salt), B4 (wurtzite), B81 (NiAs) and Bh (WC-type)} of NbN. The results show that structurally, B81 is more stable since it has the least total energy per formula unit volume. The enthalpies of the polymorphs in relation to pressure increases from B81<B4<Bh<B1 respectively. It is also observed that the four structures have negative enthalpies; meaning they can be produced at ambient conditions. The calculated density of states and band structures indicate that the four polymorphs are metallic, while the magnetic moment implies that the four are non-magnetic.