A first principles study of lattice dynamical and electronic properties of Yb-pnictides (YbX, X= N, P and As) compounds

Abstract

The Yb-pnictides have drawn considerable interest in the field of solid state and material science due to it's diverge applications in the properties like electronic, magnetic, optical and phonon. These compounds have got keen interest due to its partially filled 4f bands. In the frame work of density functional theory (DFT), we determine structural, electronic, lattice dynamical and elastic properties of Yb-pnictides (YbX, X= N, P, As) in rocksalt (RS) phase using first-principles density functional theory (DFT) simulations based with a generalized gradient approximation (GGA) of the exchange correlation energy implemented in ABINIT package.