Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "ab initio calculation"
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Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ... -
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
(Wiley-VCH GmbH, 2020)The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian ...