Abstract

We have performed the electronic band structure and the Phonon dispersion spectra of the mixed valence Silver oxide in the density functional theory (DFT) framework. We used the LDA+U and the HF methods in computing the electronic band structure while the LDA was used for the phonon dispersion calculation. Our structural optimization results agree well with experiment. The LDA+U predicted AgO to be semimetal nature while the HF calculation predicted a semiconductor nature with a fundamental band gap of 1.53 eV which is in good agreement with experiment. In the phonon calculation, we see that the longitudinal optical and the transverse optical split is very small for higher modes corresponding to oxygen. This is the reason while the Raman spectroscopy was not able to observe these modes. Keywords- Density functional theory, density perturbation functional theory, direct and indirect band gap, electronic band structure, Hartree Fock and local density approximation.

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