Investigation of electronic, optical and thermoelectric properties of perovskite BaTMO3 (TM= Zr, Hf): First principles calculations
The structural, electronic, optical, and thermoelectric characteristics of crystalline oxides-
perovskites BaTMO 3 (TM= Zr or Hf) were investigated using the all-electron full-potential …
perovskites BaTMO 3 (TM= Zr or Hf) were investigated using the all-electron full-potential …
Cubic Perovskite Pb(Mg1/3Nb2/3)O3: A Damage Tolerant, Machinable, and Thermal barrier coating material
In this article, we use first-principles density functional theory (DFT), with plane-wave
pseudopotentials, to calculate the structural, mechanical, thermal, electronic, and bonding …
pseudopotentials, to calculate the structural, mechanical, thermal, electronic, and bonding …
Materials genome project: The application of principal component analysis to the formability of perovskites and inverse perovskites
M Boubchir, H Aourag - Computational Condensed Matter, 2020 - Elsevier
We present a throughout multivariate technique in order to predict the formability of
perovskites and inverse perovskites compounds, on the basis of the unified atomic-ionic …
perovskites and inverse perovskites compounds, on the basis of the unified atomic-ionic …
First-Principles Prediction of Two-Dimensional Electron Gas Driven by Polarization Discontinuity in Nonpolar/Nonpolar AHfO3/SrTiO3 (A = Ca, Sr, and Ba) …
By using first-principles electronic structure calculations, we explored the possibility of
producing two-dimensional electron gas (2DEG) in nonpolar/nonpolar AHfO3/SrTiO3 (A …
producing two-dimensional electron gas (2DEG) in nonpolar/nonpolar AHfO3/SrTiO3 (A …
Study of magnetic and optoelectronic properties of BaCmO3-cubic perovskite after the estimation of Hubbard interaction and Hund's exchange parameters: GW and …
The main objective of this work is the prediction of mechanical stability, magnetic and
optoelectronic properties of BaCmO 3-Cubic Perovskite by FP-(L) APW+ lo method which is …
optoelectronic properties of BaCmO 3-Cubic Perovskite by FP-(L) APW+ lo method which is …
Theoretical investigation of spontaneous polarization, electronic and optical properties of cubic perovskite BaHfO3
Electronic, optical properties and spontaneous polarization of cubic perovskite BaHfO 3
have been investigated using the Full Potential Linear Augmented Plane Wave method …
have been investigated using the Full Potential Linear Augmented Plane Wave method …
Electronic and optical properties of group IIA-IVB cubic perovskite oxides: Improved TB-mBJ study
The recently developed improved Tran and Blaha modified Becke-Johnson exchange
potential (TB-mBJ) approach within the framework of DFT is used to calculate band gaps …
potential (TB-mBJ) approach within the framework of DFT is used to calculate band gaps …
First-principles calculations for the structural, elastic and thermodynamic properties of cubic perovskite BaHfO3 under pressure
F Gu, YY Chen, XL Zhang, JH Zhang, QQ Liu - Physica Scripta, 2014 - iopscience.iop.org
The structural, single-crystal and polycrystalline elastic and thermodynamic properties of
cubic perovskite BaHfO 3 under pressure were investigated using the first-principles total …
cubic perovskite BaHfO 3 under pressure were investigated using the first-principles total …
The mechanism of X-ray excited luminescence in BaHfO3 doped with Eu3+, Y3+ or Eu3+, La3+
A Dobrowolska, E Zych - Journal of Luminescence, 2017 - Elsevier
Abstract Luminescent properties of BaHfO 3: Eu codoped with Y 3+ and La 3+ were
investigated. It was found that the codopants influence the location of Eu 3+ in the host …
investigated. It was found that the codopants influence the location of Eu 3+ in the host …
The investigation of pressure effect on the optical properties, spontaneous polarization and effective mass of BaHfO3: ab initio study
The optical properties, spontaneous polarization (Ps) and the effective mass of the cubic
perovskite BaHfO 3 (BHO) under pressure effect have been investigated based on the full …
perovskite BaHfO 3 (BHO) under pressure effect have been investigated based on the full …