Exploring topological phases in superconducting transition metal (Sc, Ti, V)-carbides
A Elbahri, M Ragragui, LB Drissi, EH Saidi - Materials Science in …, 2025 - Elsevier
The combination of non trivial band topology and superconductivity, resulting in topological
superconductivity, igniting a fervent pursuit in the realm of quantum materials. Through …
superconductivity, igniting a fervent pursuit in the realm of quantum materials. Through …
Stability, and electronic and optical properties of ternary nitride phases of MgSnN2: A first-principles study
We have studied the disordered rocksalt, orthorhombic, and disordered wurtzite phases of
the ternary nitride semiconductor MgSnN 2 by first-principles methods using density …
the ternary nitride semiconductor MgSnN 2 by first-principles methods using density …
Exploring reaction mechanisms for CO 2 reduction on Carbides
The electrocatalytic conversion of carbon dioxide (CO2) into valuable fuels offers immense
promise in pursuing sustainable energy solutions. Transition metal carbides (TMCs) with …
promise in pursuing sustainable energy solutions. Transition metal carbides (TMCs) with …
Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides
The development of novel transition metal carbides for improved hard coating technologies
requires a detailed understanding of the factors influencing their stability and mechanical …
requires a detailed understanding of the factors influencing their stability and mechanical …
Superconductivity and topological aspects of the rocksalt carbides NbC and TaC
Superconducting materials with a nontrivial band structure are potential candidates for
topological superconductivity. Here, by combining muon-spin rotation and relaxation (μ SR) …
topological superconductivity. Here, by combining muon-spin rotation and relaxation (μ SR) …
Interrelationship of bonding strength with structural stability of ternary oxide phases of MgSnO3: A first-principles study
BB Dumre, SV Khare - Physica B: Condensed Matter, 2022 - Elsevier
We have studied the Ilmenite, Perovskite and LiNbO 3 type crystal structures of ternary oxide
MgSnO 3 by first-principles methods using density functional theory (DFT) and beyond. We …
MgSnO 3 by first-principles methods using density functional theory (DFT) and beyond. We …
Nodeless superconductivity and topological nodal states in molybdenum carbide
The orthorhombic molybdenum carbide superconductor with T c= 3.2 K was investigated by
muon-spin rotation and relaxation (μ SR) measurements and by first-principles calculations …
muon-spin rotation and relaxation (μ SR) measurements and by first-principles calculations …
Electronic, optical, and thermoelectric properties of sodium pnictogen chalcogenides: A first principles study
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and
thermoelectric devices. We study the structural, electronic, optical, and thermoelectric …
thermoelectric devices. We study the structural, electronic, optical, and thermoelectric …
Investigation of hardness in transition metal hexa-nitrides in cubic structure: A first-principles study
We have studied all 29 transition metal nitrides (TMNs) of stoichiometric ratio 1: 6 (M: N) in
cubic structure (space group: I m 3‾ m) using density functional theory-based calculations …
cubic structure (space group: I m 3‾ m) using density functional theory-based calculations …
[HTML][HTML] Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe (SxSe1− x) 4 semiconducting system via first principles methods
We computationally investigate the tetragonal and orthorhombic Cu 2 CdGe (S x Se 1− x) 4
( 0≤ x≤ 1) alloy systems and study their mechanical and optoelectronic properties for …
( 0≤ x≤ 1) alloy systems and study their mechanical and optoelectronic properties for …