New high Tc multiferroics KBiFe2O5 with narrow band gap and promising photovoltaic effect
Intrinsic polarization of ferroelectrics (FE) helps separate photon-generated charge carriers
thus enhances photovoltaic effects. However, traditional FE with transition-metal cations (M) …
thus enhances photovoltaic effects. However, traditional FE with transition-metal cations (M) …
Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical …
CaTiO3 powders were synthesized using both a polymeric precursor method (CTref) and a
microwave-assisted hydrothermal (CTHTMW) method in order to compare the chemical and …
microwave-assisted hydrothermal (CTHTMW) method in order to compare the chemical and …
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 …
Low-cost flame synthesized La2/3Cu3Ti4O12 electro-ceramic and extensive investigation on electrical, impedance, modulus, and optical properties
L Singh, L Dhavala, R Bhimireddi, AA Ansari… - Ceramics …, 2023 - Elsevier
An environmentally-friendly synthesis route and low-cost starting materials are more
appropriate for the production of ceramic materials at the industry level. With this concern we …
appropriate for the production of ceramic materials at the industry level. With this concern we …
Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (0 0 1) surfaces
We present the results of first-principles calculations on two possible terminations of the
(001) surfaces of SrTiO3, BaTiO3, and PbTiO3 perovskite crystals. Atomic structure and the …
(001) surfaces of SrTiO3, BaTiO3, and PbTiO3 perovskite crystals. Atomic structure and the …
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 …
Structural, electrical and optical properties of Zinc and tungsten modified lead titanate ceramics for photovoltaic applications
SK Parida - Spin, 2021 - World Scientific
A novel lead zinc titanate tungsten oxide (PbZn 1∕ 3 Ti 1∕ 3 W 1∕ 3 O 3) single perovskite
was synthesized employing a cost-effective solid-state reaction technique. A phase …
was synthesized employing a cost-effective solid-state reaction technique. A phase …
Theoretical calculations on layered perovskites: implications for photocatalysis
X Liu, K Sohlberg - Complex Metals, 2014 - Taylor & Francis
The application of first-principles calculations to the study of layered perovskites is reviewed
here, with an emphasis on properties relevant to the use of these materials in photocatalysis …
here, with an emphasis on properties relevant to the use of these materials in photocatalysis …
Ag+- and Pb2+-Doped SrTiO3 Photocatalysts. A Correlation Between Band Structure and Photocatalytic Activity
H Irie, Y Maruyama, K Hashimoto - The Journal of Physical …, 2007 - ACS Publications
We have prepared the two series of yellowish (Pb x Sr1-x) TiO3 (x= 0.01− 0.3) and (Ag y Sr1-
y)(Ti1-y Nb y) O3 (y= 0.03− 0.1) powders. The UV− vis absorption spectra of these powders …
y)(Ti1-y Nb y) O3 (y= 0.03− 0.1) powders. The UV− vis absorption spectra of these powders …
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 …