Ab-initiostudy of structural, bonding, and vibrational properties of AGaO2(A=Ag, Cu) Delafossites

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.

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

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