Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide
Moshibudi Ramoshaba,
Thuto Mosuang
Abstract:A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu2S and Cu2Se, respe… Show more
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