Review of systematic tendencies in (001),(011) and (111) surfaces using B3PW as well as B3LYP computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3 …
RI Eglitis, R Jia - Materials, 2023 - mdpi.com
We performed B3PW and B3LYP computations for BaTiO3 (BTO), CaTiO3 (CTO), PbTiO3
(PTO), SrTiO3 (STO), BaZrO3 (BZO), CaZrO3 (CZO), PbZrO3 (PZO) and SrZrO3 (SZO) …
(PTO), SrTiO3 (STO), BaZrO3 (BZO), CaZrO3 (CZO), PbZrO3 (PZO) and SrZrO3 (SZO) …
Review of first principles simulations of STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures
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 …
(001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO …
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
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 …
SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 …
Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO 3 for hydrogen evolution reactions
T Ouahrani, RM Boufatah, L Bendaoudi… - Physical Chemistry …, 2023 - pubs.rsc.org
The discovery of novel materials for catalytic purposes that are highly stable is one of the
main challenges nowadays for reducing our dependence on fossil fuels. Here, low …
main challenges nowadays for reducing our dependence on fossil fuels. Here, low …
ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions
We, at the ab initio level, simulated the rearrangement magnitudes of the adjacent
neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They …
neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They …
DFT-based study of the buckling variation effects on optical and electronic aspects of TH-carbon monolayer
H Alborznia - International Journal of Modern Physics B, 2024 - World Scientific
By using the first-principles calculations established on density functional theory (DFT), the
electronic aspects of the tetrahexcarbon (TH-carbon) monolayer as a two-dimensional …
electronic aspects of the tetrahexcarbon (TH-carbon) monolayer as a two-dimensional …
[PDF][PDF] Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures. Crystals 2023, 13, 799
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 …
(001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO …
[引用][C] Investigating the effect of compressive strain on the electro-optical properties of the two-dimensional penta-graphene nanostructure in the base of Density …
H Alborznia… - Aerospace …, 2023 - Khatam Al-Anbia Air Defense …