Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "ab initio calculations"
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First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ... -
Temperature and E-Poling Evolution of Structural, Vibrational, Dielectric, and Ferroelectric Properties of Ba1−xSrxTiO3 Ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45)
(MDPI, 2023)Lead-free Ba1−xSrxTiO3 (BST) (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) ceramics were successfully prepared via the solid-state reaction route. A pure perovskite crystalline structure was identified for all compositions by X-ray ...