Auflistung Zinātniskie raksti (CFI) / Scientific articles nach Autor "Eglitis, Roberts"
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Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites
Eglitis, Roberts; Kleperis, Janis; Purans, Juris; Popov, Anatoli I.; Jia, Ran (Springer, 2020)By means of the CRYSTAL computer program package, first-principles calculations of polar ZrO-, Ca- and O-terminated CaZrO3 (011) surfaces were performed. Our calculation results for polar CaZrO3 (011) surfaces are compared ... -
Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries
Eglitis, Roberts (World Scientific Publishing Co. Pte Ltd, 2019)Current commercially available rechargeable Li-ion batteries, for example LiCoO2, are working mostly in the 4 V regime. One often suggested possibility to improve the effectivity of Li-ion batteries are the creation of the ... -
Comparative ab initio calculations of reo3, srzro3, bazro3, pbzro3 and cazro3 (001) surfaces
Eglitis, Roberts; Purans, Juris; Gabrusenoks, Jevgenijs; Popov, Anatoli I.; Jia, Ran (MDPI AG, 2020)We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. ... -
Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
Eglitis, Roberts; Purans, Juris; Jia, Ran (MDPI, 2021)We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO2-terminated cubic WO3 (001) surface and analyzed the systematic trends in the WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 ... -
First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
Eglitis, Roberts; Popov, Anatoli I.; Purans, Juris; Jia, Ran (American Institute of Physics, 2020)We report the results of ab initio calculations and analysis of systematic trends for the F centers in the bulk and on the (001) surface in oxide perovskites, such as BaTiO3, SrTiO3, SrZrO3, and PbZrO3, with a corresponding ... -
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
Eglitis, Roberts; Purans, Juris; Popov, Anatoli I.; Jia, Ran (World Scientific Publishing, 2019)The paper presents and discusses the results of performed calculations for YAlO3 (111) surfaces using a hybrid B3LYP description of exchange and correlation. Calculation results for SrTiO3, BaTiO3 and BaZrO3 (111) as well ... -
Theoretical study on hydrogen storage capacity of expanded h-BN systems
Fu, Peng; Wang, Jing; Jia, Ran; Bibi, Shamsa; Eglitis, Roberts; Zhang, Hongxing (Elsevier, 2017)In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas to figure out the hydrogen density ... -
Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications
LIN, YIN-PAI; Isakoviča, Inta; Gopejenko, Aleksejs; Ivanova, Anna; Začinskis, Aleksandrs; Eglitis, Roberts; D’Yachkov, Pavel N.; Piskunov, Sergei (Multidisciplinary Digital Publishing Institute (MDPI), 2021)On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N-and S-doped, and N+S-codoped anatase TiO2 ...