Should muffin tin radius vary in different structures of a material?: A case study

Abstract

Quantum mechanical calculations based on density functional theory and a generalized gradient approximation (GGA) have been used to study the structural properties of YbN. Its predicted unit cell lattice parameter in NaCl (B1) structure is 4.7810Å and in CsCl (B2) structure it is 2.8685Å. In the determination of lattice parameter the muffin tin radius (RMT) of constituent atoms play important role. In both the structures the muffin tin radius for Yb and N converges to 2.3 and 1.4 a.u., respectively. © 2014 AIP Publishing LLC.