Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "electronic structure"
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Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
(MDPI, 2024)The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron ... -
First-principles LCAO study of the low and room temperature phases of CdPS3
(AIP Publishing, 2020)The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination ...