Review of systematic tendencies in (001),(011) and (111) surfaces using B3PW as well as B3LYP computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3 …
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
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 …
[CITATION][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 …