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Optical properties of halide and oxide compounds including the excitonic effects
G. Shwetha,
Published in American Institute of Physics Inc.
2014
Volume: 1591
   
Pages: 1485 - 1487
Abstract
We have studied the optical properties of alkali halide and alkaline-earth oxide compounds including the excitonic effects by using the newly developed bootstrap kernel approximation for the exchange-correlation kernel of the Time-Dependent Density Functional Theory (TD-DFT) implemented in Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method in the elk code. The bootstrap calculations are computationally less expensive and give results the same quality as the Bethe-Salpeter equation. We found improved results when compared to normal Density Functional Theory calculations, and observed results are comparable with the experiments. The lower energy peak of imaginary part of dielectric spectra shifts to lower energy regions as we move from MgO to BaO indicating the decrease in the band gap of these compounds from MgO to BaO. In all the studied compounds, the lower energy peak of the imaginary part of dielectric function is due to the transition from halogen p or oxide p states to metal derived s/d states. © 2014 AIP Publishing LLC.
About the journal
JournalData powered by TypesetAIP Conference Proceedings
PublisherData powered by TypesetAmerican Institute of Physics Inc.
ISSN0094243X