Pressure-induced investigation of structural, electronic, optical, and mechanical properties of BaCeO3
The exploration of the hydrostatic pressure effect on the characteristics of materials is
essential for various applications. Our study uses Density Functional Theory (DFT) to …
essential for various applications. Our study uses Density Functional Theory (DFT) to …
[HTML][HTML] Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A= Cs, Ag; B= Hf, Cs) …
IJ Mbonu, OG Sunday, H Louis, UG Chukwu… - Results in …, 2023 - Elsevier
This study focuses on investigating the structural, electronic, mechanical, X-ray
spectroscopy, optoelectronic, and the hydrogen storage properties of AHfO 3 and BAgO 3 …
spectroscopy, optoelectronic, and the hydrogen storage properties of AHfO 3 and BAgO 3 …
[PDF][PDF] Structural, morphological, and textural properties of coprecipitated CaTiO3 for anion exchange in the electrolyzer
D Parajuli, N Murali, K Samatha, NL Shah… - Journal of Nepal …, 2023 - researchgate.net
The limitation in fossil fuel and the emission of greenhouse gases (GHG) resulting in global
warming is one of the global challenging issues. Similarly, efficient and cost-effective …
warming is one of the global challenging issues. Similarly, efficient and cost-effective …
Structural, electronic, and optical properties of cubic perovskites BiMO3 (M= Al, Ga & In)–A computational study
D Parajuli, K Ramanjaneyulu, N Murali… - Inorganic Chemistry …, 2023 - Elsevier
Abstract The Density Functional Theory (DFT) incorporating Full Potential Linearized
Augmented Plane Wave (FP-LAPW) was used for the study of BiMO 3 (M= Al, Ga, and In) …
Augmented Plane Wave (FP-LAPW) was used for the study of BiMO 3 (M= Al, Ga, and In) …
Defect scattering and thermionic landscape of acceptor doped BaCeO3 polymorph for intermediate temperature fuel cell technology
Trade-off parameters (proton conductivity and chemical stability) among standalone and
acceptor-doped proton-conducting electrolytes hinder their practical utility within the fuel cell …
acceptor-doped proton-conducting electrolytes hinder their practical utility within the fuel cell …
First Principles Calculation on the Physical Attributes of Cubic Perovskites SbXO3 (X = Al and Ga) for Renewable Energy Devices Application
JA Abraham, A Saxena, J Kumbhakar… - Journal of Inorganic and …, 2025 - Springer
In this research article, we present a density functional theory (DFT) oriented analysis to
examine the optoelectronic and thermoelectric properties, along with the mechanical …
examine the optoelectronic and thermoelectric properties, along with the mechanical …
Inclusive DFT studies on electronic, optical, mechanical, elastic, X-ray diffraction, thermodynamic, and spectroscopic analysis of cubic BaCeO3 under high hydrostatic …
This study investigates the modulation of various characteristics of BaCeO 3 under
hydrostatic stress using the ultrasoft pseudopotential method and the generalized gradient …
hydrostatic stress using the ultrasoft pseudopotential method and the generalized gradient …
Study of Structural Properties of Solar Energy Material CH3 NH3 PbX3 (X= I, Br and Cl) Perovskites and its Mixed Halides Using Density Functional Theory
S Sharma, SP Kaushik, RK Thakur… - Nepal Journal of Science …, 2022 - nepjol.info
The present study has explored the electronic properties of Organic-inorganic mixed halide-
based perovskites using density functional theory. The Quantum Espresso simulation …
based perovskites using density functional theory. The Quantum Espresso simulation …
[PDF][PDF] Structural, electronic, and optical properties of cubic perovskites BiMO
D Parajuli, K Ramanjaneyulu, N Murali, A Ramakrishna… - researchgate.net
CORRECTED PROOF Page 1 CORRECTED PROOF Inorganic Chemistry Communications xxx
(xxxx) 111466 Contents lists available at ScienceDirect Inorganic Chemistry Communications …
(xxxx) 111466 Contents lists available at ScienceDirect Inorganic Chemistry Communications …