Abstract
In this work, structural, electronic and optical properties of InCrN are investigated by First Principles Calculations within the Density Functional Theory (DFT). The role of Cr concentration, intrinsic defects and their effects on the magnetic moment, optical behavior and electronic density of states are reported. We have employed the generalized gradient approximation (GGA) functional in the form of Perdew-Burke-Ernzherof (PBE) for the exchange–correlation energy, followed by the use of hybrid functional HSE06 to determine the optical properties. Due to the strong N-Cr interaction, the presence of Cr induces significant changes on the InCrN structure, electronic and optical properties. Interestingly, a shift in InN band gap is observed with variation of Cr concentration, leading to a half-metallic-like character. Additionally, the Cr gives rise to differences in the spin states of N atoms, affecting the overall InCrN magnetic moment.
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