Study of the electronic and optical properties of half-Heusler alloys CoCrSn

Abstract

We investigate the electronic, structure and optical properties of half-Heusler compound
CoCrSn using the Full-Potential Linearized Augmented Plane Wave Method (FLAPW) within
generalized gradient approximation(GGA) and generalized gradient approximation including
Hubbard U-parameter (GGA + U) for the exchange correlation term of the effective
Hamiltonian based on the density functional theory(DFT). Structural optimizations were
carried out for both compound which revealed that the ferromagnetic (FM) state was more
stable than nonmagnetic (NM) state. So, in the (FM) state the equilibrium lattice parameter was
5.8540 Å for CoCrSn. The alloy was found to be nearly half metallic (HM) at equilibrium cell
volume. Basic optical properties like dielectric function, reflectivity, energy loss function,
absorption coefficient were hence determined for a range of photon energy up to12 eV
(ultraviolet region).