Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles
JJ Wang, FY Meng, XQ Ma, MX Xu… - Journal of Applied …, 2010 - pubs.aip.org
Predicting the domain structures and properties in both bulk single crystal and thin film
ferroelectrics using the phase-field approach requires the knowledge of fundamental …
ferroelectrics using the phase-field approach requires the knowledge of fundamental …
Computational screening of BeXH3 (X: Al, Ga, and In) for optoelectronics and hydrogen storage applications
W Khan - Materials Science in Semiconductor Processing, 2024 - Elsevier
New perovskite-type hydrides were first time investigated under consideration of different
physical properties for the optoelectronics and hydrogen storage applications by using the …
physical properties for the optoelectronics and hydrogen storage applications by using the …
A Landau primer for ferroelectrics
This contribution begins with a discussion of the homogeneous Landau theory for bulk
ferroelectrics with spatially uniform polarizations, reviewing firstand second-order transitions …
ferroelectrics with spatially uniform polarizations, reviewing firstand second-order transitions …
Computational study of hydrostatic pressure effect on MgSiO3 perovskite oxide for photocatalytic water splitting application
Despite the challenges of develo** efficient photocatalysts for water splitting, we
demonstrate that MgSiO 3 perovskite oxide, under applied external stress, significantly …
demonstrate that MgSiO 3 perovskite oxide, under applied external stress, significantly …
Investigation of structural and optoelectronic properties of BaThO3
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all
electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and …
electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and …
Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation
We have studied the barium titanate (BaTiO 3) by using the CASTEP which based on
density functional theory (DFT) under the correlation function of GGA and PBE. Material …
density functional theory (DFT) under the correlation function of GGA and PBE. Material …
Ab initio studies of newly proposed zirconium based novel combinations of hydride perovskites ZrXH3 (X= Zn, Cd) as hydrogen storage applications
Using the WIEN2k code, first-principles simulations of ZrXH 3 (X= Zn, Cd) hydride
perovskites are performed to determine their hydrogen storage properties. The purpose of …
perovskites are performed to determine their hydrogen storage properties. The purpose of …
[HTML][HTML] Effect of aging on microstructural and optical properties of sol-gel dip coated BaTiO3 thin films
This paper reports the effect of aging, thickness, and annealing temperature on
microstructural and optical properties of sol-gel dip-coated BaTiO 3 (BTO) thin films. The …
microstructural and optical properties of sol-gel dip-coated BaTiO 3 (BTO) thin films. The …
Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke–Johnson exchange …
The stability, electronic structure, optical and thermoelectric properties of T e-doped B a T i O
3 are investigated by first-principal calculation based on the density functional theory and …
3 are investigated by first-principal calculation based on the density functional theory and …
First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO3
The structural, optoelectronic, magnetic, and elastic properties of cubic perovskite NdInO 3
have been analyzed by spin-polarized density functional theory. The computed values of …
have been analyzed by spin-polarized density functional theory. The computed values of …