A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications
In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric
properties of cubic phase SnTiO3 employing first-principles calculation are examined. The …
properties of cubic phase SnTiO3 employing first-principles calculation are examined. The …
The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications
The electronic, optical and thermoelectric properties of SnZrO 3 and SnHfO 3 for renewable
energy applications have been studied within the framework of density functional and …
energy applications have been studied within the framework of density functional and …
First principles LDA+ U calculations for ZnO materials
The electronic, structural, elastic, and optical properties of zinc oxide (ZnO) with wurtzite-type
structure were investigated using first-principles calculation based on density functional …
structure were investigated using first-principles calculation based on density functional …
Tin titanate—the hunt for a new ferroelectric perovskite
We review all the published literature and show that there is no experimental evidence for
homogeneous tin titanate SnTiO 3 in bulk or thin-film form. Instead a combination of …
homogeneous tin titanate SnTiO 3 in bulk or thin-film form. Instead a combination of …
DFT/PBE0 study on structural, electronic and dielectric properties of SnZr0. 50 Ti0. 50 O3 lead-free ferroelectric material
Abstract Density Functional Theory calculations were performed to design a new Lead-Free
SnZr 0.50 Ti 0.50 O 3 (SZT) ceramics. The structural, electronic and dielectric properties …
SnZr 0.50 Ti 0.50 O 3 (SZT) ceramics. The structural, electronic and dielectric properties …
Underlying mechanism of surface (001) cubic ATiO3 (A= Pb, Sn) in enhancing thermoelectric performance of thin-film application using density functional theory
PbTiO 3 has emerged as a promising material for the thermoelectric application. In this
study, we proposed to use density functional theory to investigate the underlying mechanism …
study, we proposed to use density functional theory to investigate the underlying mechanism …
First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)
The structural, electronic, and optical properties of the special lone pair ferroelectric
materials with tetragonal structures, namely, PbTiO3, SnTiO3, and GeTiO3 (P4mm, 99 space …
materials with tetragonal structures, namely, PbTiO3, SnTiO3, and GeTiO3 (P4mm, 99 space …
First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO3
The properties of tetragonal (P4 mm, 99 space group) SnTiO3 were investigated via first-
principles implemented in CASTEP computer code. The calculation of formation energy …
principles implemented in CASTEP computer code. The calculation of formation energy …
Studies of electronic structures and optical properties for cubic SnZrO3 and SnHfO3 under pressure
D Li, Z Ji, C Luo, H Wang - Ferroelectrics, 2021 - Taylor & Francis
We investigate the electronic structures and optical properties of cubic SnZrO3 and SnHfO3
under different pressures based on the method of Heyd-Scuseria-Ernzerhof screened hybrid …
under different pressures based on the method of Heyd-Scuseria-Ernzerhof screened hybrid …
[PDF][PDF] Structural, electronic and optical properties of BaTiO3 and BaFeO3 from first principles LDA+ U study
The first principles study based on density functional theory within local density
approximation plus Hubbard U approach as implemented in Cambridge Serial Total Energy …
approximation plus Hubbard U approach as implemented in Cambridge Serial Total Energy …