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Tendencies in abo3 perovskite and srf2, baf2 and caf2 bulk and surface f‐center ab initio computations at high symmetry cubic structure
(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 ...
Effects of Electron Correlation inside Disordered Crystals
(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 ...
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
(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 ...
Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
(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 ...
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
(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 ...
Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO3 by Applying Hubbard Potential Correction
(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 ...
Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures
(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
(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) ...
Control of Strongly Nonequilibrium Coherently Correlated States and Superconducting Transition Temperature
(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 ...
Theoretical Study on (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene
(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 ...