Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 28 September 2011 S. Kumar, H.C. Gupta We have performed an ab-initio study of structural, bonding, and vibrational properties of AgGaO2and CuGaO2delafossites. The calculations have been carried out within the density functional theory and linear response formalism using ultrasoft pseudopotentials and a plane wave basis. Structural properties of AgGaO2and CuGaO2are in very good agreement with experimental data, and zone centre phonons in CuGaO2are in excellent agreement with experimental and previous DFT calculation.
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Ab-initiostudy of structural, bonding, and vibrational properties of AGaO2(A=Ag, Cu) Delafossites