Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M …

S Gautam, S Ghosh, DC Gupta - Scientific Reports, 2023 - nature.com
Here, we investigated the structural, mechanical, electronic, magnetic, thermodynamic and
thermoelectric properties of Strontium based simple perovskites SrMO3 (M= Pa, Np, Cm, Bk) …

First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical …

M Awais, I Zeba, SSA Gillani, M Shakil… - Journal of Physics and …, 2022 - Elsevier
The motive of this study is to offer a comprehensive evaluation of the structural, elastic,
mechanical, anisotropic, electrical and optical characteristics of BaThO 3 under the pressure …

First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide

SA Dar, V Srivastava, UK Sakalle… - Materials Research …, 2018 - iopscience.iop.org
Theoretical investigation on electronic structural, magnetic, mechanical and thermodynamic
properties of SrPuO 3 perovskite oxide has been accomplished within density functional …

Structural, elastic and magneto-electronic properties of half-metallic BaNpO3 perovskite

SA Khandy, DC Gupta - Materials Chemistry and Physics, 2017 - Elsevier
First principles calculations on structural, electronic, magnetic and elastic properties of
BaNpO 3 oxide are reported using full potential augmented plane wave method. To achieve …

Exploration of uranium double perovskites Ba2MUO6 (M= Co, Ni) for magnetism, spintronic and thermoelectric applications

SA Mir, DC Gupta - Journal of Magnetism and Magnetic Materials, 2020 - Elsevier
Abstract Ba 2 MUO 6 (M= Co, Ni) alloys are investigated to understand their electronic
structure, magnetic character together with thermoelectric behavior using ab-initio formulism …

DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M= Ga, In) perovskites

SA Dar, V Srivastava, UK Sakalle… - Materials Research …, 2017 - iopscience.iop.org
The structural, electronic, magnetic and elastic properties of cubic EuMO 3 (M= Ga, In)
perovskites has been successfully predicted within well accepted density functional theory …

Perovskite-structure TlBO 3 (B= Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

W Hasan, AM Hossain, M Rasheduzzaman… - RSC …, 2022 - pubs.rsc.org
First-principles-based DFT calculations have been carried out to analyze the structural,
mechanical, elastic anisotropic, Vickers hardness, electronic, optical, and thermodynamic …

Exploration of optoelectronic, thermodynamic, and thermoelectric properties of RFeO3 (R= Pr, Nd) perovskites

P Kumari, V Srivastava, R Sharma, H Ullah - Materials Science and …, 2024 - Elsevier
We have investigated the rare-earth ferrites perovskite RFeO 3 (R= Pr, Nd) for their
structural, electronic, magnetic, optical, thermodynamic, and thermoelectric behavior using …

[PDF][PDF] Investigation of AcXO3 (X = Al, Ga) perovskites for energy harvesting applications: a DFT approach.

SA Aldaghfag, M Ishfaq, M Yaseen - Digest Journal of …, 2024 - chalcogen.ro
Recurrent handling of environmental pollution and global energy crises has undoubtedly
attracted researcher's interest for the development of new electrochemical energy storage …

DFT understandings of structural properties, mechanical stability and thermodynamic properties of BaCfO3 perovskite

SA Khandy, I Islam, DC Gupta, R Khenata… - Materials Research …, 2018 - iopscience.iop.org
Electronic structure, mechanical stability, magnetic and thermal properties of BaCfO 3
perovskite have been investigated by density functional theory calculations using full …