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Ab-initio study of the optical spectra of the transparent conducting oxide CuInO2

Authors: Woyten Tielesch

Ref.: Rapport de Stage de M2 (2010)

Abstract: The solid CuInO2 will be treated starting from first-principles, that means, the goal is to obtain all its properties by nothing but a theoretical framework. No outer (experimental) parameters are used except for the crystal structure.

The underlying theories will be Density Functional Theory (DFT) to investigate the ground state. This ground state will be post-processed by Linear Response Theory in the Random Phase Approximation (RPA) or according to the Bethe-Salpeter-Equation (BSE). The two of them are to a greater or lesser extent capable of calculating the optical properties in good agreement with the experiment.

Starting from the crystal geometry Abinit will always be used to do a ground state calculation at the beginning. Subsequent Yambo can obtain a spectrum using RPA (section 4.2) or BSE (section 5.1). To do a computation according to BSE, some data (W) have to be preprocessed. In addition, it is necessary to correct the Kohn-Sham eigenvalues with the GW approximation when one applies the BSE. All these steps will be explained in detail in the next sections.

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