Browsing Zinātniskie raksti (CFI) / Scientific articles by Author "Jia, Ran"
Now showing items 1-13 of 13
-
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 Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
Eglitis, Roberts I.; Purans, Juris; Popov, Anatoli I.; Bocharov, Dmitry; Chekhovska, Anastasiia; Jia, Ran (MDPI, 2022)We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ... -
Certain doping concentrations caused half-metallic graphene
Miao, Lu; Jia, Ran; Wang, Yu; Kong, Chui-Peng; Wang, Jian; Eglitis, Roberts I.; Zhang, Hong-Xing (Elsevier B.V., 2017)The singly B and N doped graphene systems are carefully studied. The highly concentrated dopants cause a spin polarization effect in the systems. The spin polarization limits are affirmed in the singly B and N doped graphene ... -
Co-doping with boron and nitrogen impurities in T-carbon
Tian, Zhenwei; Cui, Xiaoqian; Tian, Jiakun; Cui, Muchen; Jin, Li; Jia, Ran; Eglitis, Roberts I. (Elsevier B.V., 2020)Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to ... -
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 ... -
Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures
Eglitis, Roberts I.; Bocharov, Dmitry; Piskunov, Sergei; Jia, Ran (MDPI, 2023)In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, ... -
Review of Systematic Tendencies in (001), (011) and (111) Surfaces Using B3PW as Well as B3LYP Computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3, PbZrO3 and SrZrO3 Perovskites
Eglitis, Roberts I.; Jia, Ran (MDPI, 2023)We performed B3PW and B3LYP computations for BaTiO3 (BTO), CaTiO3 (CTO), PbTiO3 (PTO), SrTiO3 (STO), BaZrO3 (BZO), CaZrO3 (CZO), PbZrO3 (PZO) and SrZrO3 (SZO) perovskite neutral (001) along with polar (011) as well as (111) ... -
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
Eglitis, Roberts I.; Piskunov, Sergei; Popov, Andrei I.; Purans, Juris; Bocharov, Dmitry; Jia, Ran (MDPI, 2022)We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT ... -
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 (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene
Luo, Hong-Chao; Li, Feng-Yin; Zhang, Ya-Nan; Zhang, Hong-Xing; Eglitis, Roberts I.; Jia, Ran (MDPI, 2023)In this work, the (𝑛,𝑛) -type nanotube systems rolled up from the B/N substituted Me-graphene (i.e., Me-CBNT and Me-CNN, respectively) were investigated with the aid of the density functional theory (DFT). Due to the ... -
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 ...