Enhancing CO2 catalytic activation and direct electroreduction on in-situ exsolved Fe/MnOx nanoparticles from (Pr, Ba) 2Mn2-yFeyO5+ δ layered perovskites for …

J Zhu, W Zhang, Y Li, W Yue, G Geng, B Yu - Applied Catalysis B …, 2020 - Elsevier
Perovskite-based oxides with exsolved nanoscale transition metal particles are promising
cathode materials for direct electrocatalytic reduction of CO 2 in the conversion from …

[HTML][HTML] First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

S Das, MDI Bhuyan, MA Basith - journal of materials research and …, 2021 - Elsevier
Abstract We have synthesized Gd 2 FeCrO 6 (GFCO) double perovskite which crystallized in
monoclinic structure with P2 1/n space group. The UV–visible and photoluminescence …

Symmetry breaking in Ge 1− x Mn x Te and the impact on thermoelectric transport

JM Adamczyk, FA Bipasha, GA Rome… - Journal of Materials …, 2022 - pubs.rsc.org
Germanium telluride is a high performing thermoelectric material that additionally serves as
a base for alloys such as GeTe–AgSbTe2 and GeTe–PbTe. Such performance motivates …

Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations

B Bouadjemi, S Bentata, A Abbad, W Benstaali… - Solid state …, 2013 - Elsevier
The structural, electronic and magnetic properties of the cubic praseodymium oxides
perovskites PrMnO 3 were calculated using the density functional theory (DFT) with both …

DFT analysis of mechanical, thermal, half-metallic, and thermoelectric properties of perovskites PrMnO3 and NdMnO3 ortho-manganite

A Haoui, M Elchikh, S Hiadsi, AH Baghdad - Physica B: Condensed Matter, 2024 - Elsevier
In this study, we present a theoretical investigation of the structural, mechanical, thermal,
electronic, magnetic and thermoelectric properties of orthorhombic rare earth perovskites …

Room-temperature large magnetocaloric, electronic and magnetic properties in La0. 75Sr0. 25MnO3 manganite: Ab initio calculations and Monte Carlo simulations

G Kadim, R Masrour, A Jabar, EK Hlil - Physica A: Statistical Mechanics and …, 2021 - Elsevier
By using the Ab initio and Monte Carlo calculations, we have studied the magnetism of the
crystalline La 0.75 Sr 0.25 MnO 3 perovskite. The ferromagnetic phase of La 0.75 Sr 0.25 …

Ab-initio study of optoelectronic and magnetic properties of the orthorhombic NdMnO3 perovskite

B Bouadjemi, S Bentata, A Abbad… - Solid State …, 2015 - Elsevier
Using the full potential linear augmented plane wave (FPLAPW) method based on density
functional theory (DFT), we have studied the structural, electronic, optical and magnetic …

Magnetic, thermoelectric properties and magnetocaloric effect of Pr0.7Ba0.3MnO3 perovskite: experimental, DFT calculation and Monte Carlo simulations

R Masrour, G Kadim, M Ellouze - Journal of the Korean Ceramic Society, 2024 - Springer
The magnetic, electronic, structural, thermoelectric properties and magnetocaloric effect of
Pr0. 75Ba0. 25MnO3 perovskite using, experimental, DFT calculation and Monte Carlo …

Electronic structure and magnetic properties of the perovskite cerium manganese oxide from ab initio calculations

S Berri, D Maouche, M Ibrir, B Bakri - Materials science in semiconductor …, 2014 - Elsevier
We have performed first-principle calculations of the structural, electronic and magnetic
properties of cerium manganese oxide (CeMnO) 3, using full-potential linearized augmented …

Accurate prediction of migration barrier of oxygen vacancy in and : Explaining experimental results with density functional theory

SV Inge, A Pandey, U Ganguly, A Bhattacharya - Physical Review B, 2023 - APS
Resistive-switching-based memory is a popular research area for majorly neuromorphic,
nonvolatile memory design and in-memory computing. Pr 1− x Ca x MnO 3 [PCMO (x)] is …