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 …
[HTML][HTML] Systematic trends in (0 0 1) surface ab initio calculations of ABO3 perovskites
RI Eglitis, AI Popov - Journal of Saudi Chemical Society, 2018 - Elsevier
By means of the hybrid exchange–correlation functionals, as it is implemented in the
CRYSTAL computer code, ab initio calculations for main ABO 3 perovskite (0 0 1) surfaces …
CRYSTAL computer code, ab initio calculations for main ABO 3 perovskite (0 0 1) surfaces …
Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
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 …
ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or …
Hierarchical Assembly of CaMoO4 Nano-Octahedrons and Their Photoluminescence Properties
Hierarchical assemblies of CaMoO4 (CM) nano-octahedrons were obtained by microwave-
assisted hydrothermal synthesis at 120° C for different times. These structures were …
assisted hydrothermal synthesis at 120° C for different times. These structures were …
Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
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 …
surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 …
Acid–base reactivity of perovskite catalysts probed via conversion of 2-propanol over titanates and zirconates
Although perovskite catalysts are well-known for their excellent redox property, their acid–
base reactivity remains largely unknown. To explore the potential of perovskites in acid …
base reactivity remains largely unknown. To explore the potential of perovskites in acid …
Perovskite SrZrO 3: Ho 3+ phosphors: synthesis, structure, Judd–Ofelt analysis and photoluminescence properties
V Singh, M Seshadri - RSC advances, 2023 - pubs.rsc.org
A series of SrZrO3: xHo3+ (x= 0.01, 0.03, 0.05, 0.07, 0.09, and 0.11 mol) perovskite
phosphors have been synthesized by using the sol–gel technique. The structural and optical …
phosphors have been synthesized by using the sol–gel technique. The structural and optical …
[HTML][HTML] Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application
A comprehensive investigation of the physical characteristics of any material provides
beneficial information regarding its application viewpoint in different industries. Herein, we …
beneficial information regarding its application viewpoint in different industries. Herein, we …
Electronic and structural properties of the (1010) and (1120) ZnO surfaces
The structural and electronic properties of ZnO (101̅0) and (112̅0) surfaces were
investigated by means of density functional theory applied to periodic calculations at B3LYP …
investigated by means of density functional theory applied to periodic calculations at B3LYP …