Auflistung Zinātniskie raksti (CFI) / Scientific articles nach Autor "Eglitis, Roberts I."
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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 ... -
Control of Strongly Nonequilibrium Coherently Correlated States and Superconducting Transition Temperature
Kruchinin, Sergei P.; Eglitis, Roberts I.; Novikov, Valery E.; Oleś, Andrzej M.; Wirth, Steffen (MDPI, 2023)Our paper considers the possibility of the emergence and control of non-equilibrium states of a quasi-homogenous condensed medium with energy and particle flows in the phase space, which, first of all, manifest themselves ... -
Effects of Electron Correlation inside Disordered Crystals
Kruchinin, Sergei P.; Eglitis, Roberts I.; Babak, Vitaliy P.; Vyshyvana, Iryna G.; Repetsky, Stanislav P. (MDPI, 2022)We propose a novel approach for characterising the electron spectrum of disordered crystals constructed from a Hamiltonian of electrons as well as phonons and a diagram approach for Green’s function. The system’s electronic ... -
Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO3 by Applying Hubbard Potential Correction
Derkaoui, Issam; Achehboune, Mohamed; Eglitis, Roberts I.; Popov, Anatoli I.; Rezzouk, Abdellah (MDPI, 2023)We have performed a systematic study resulting in detailed information on the structural, electronic and optical properties of the cubic (Pm (Formula presented.) m) and tetragonal (P4mm) phases of PbTiO3 applying the GGA/PBE ... -
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
Mastrikov, Yuri A.; Gryaznov, Denis; Sokolov, Maksim N.; Zvejnieks, Guntars; Popov, Anatoli I.; Eglitis, Roberts I.; Kotomin, Eugene A.; Ananyev, Maxim V. (MDPI, 2022)The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ... -
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 (0 0 1) surface ab initio calculations of ABO3 perovskites
Eglitis, Roberts I.; Popov, Anatoli I. (Elsevier B.V., 2018)By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0 0 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, ... -
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 ... -
Tendencies in abo3 perovskite and srf2, baf2 and caf2 bulk and surface f‐center ab initio computations at high symmetry cubic structure
Eglitis, Roberts I.; Purans, Juris; Popov, Anatoli I.; Jia, R. (Multidisciplinary Digital Publishing Institute (MDPI), 2021)We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F‐center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining ... -
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 ...