Electronic and optical properties of ferromagnetic CuCrO2, AgCrO2 and AuCrO2

Abstract

The structural, electronic, magnetic and optical properties of ferromagnetic states of CuCrO2, AgCrO2 and AuCrO2 have been investigated by the state-of-the-art first principles calculations based on density functional theory. The optimized lattice parameters and electronic band gap agree well with the experimental and other theoretical data for CuCrO2 and AgCrO2. There is no reported data available for AuCrO2. The spin polarized electronic density of states (DOS) with the majority and minority spin depicts a semiconducting nature of these compounds, with decreasing band gap going from Cu to Ag and Au. Spin polarized density of states shows the magnetic behavior of these compounds. The dielectric constants show significant anisotropy of these compounds in the component of polarization direction. The major peaks in dielectric constants reveal absorption of UV light of solar spectrum which confirms its applications in optical devices.