A5091014852- Heusler alloys: electronic and magnetic properties
- Advanced Thermoelectric Materials and Devices
- MXene and MAX Phase Materials
- Rare-earth and actinide compounds
- Quantum, superfluid, helium dynamics
- Machine Learning in Materials Science
- Quantum Mechanics and Non-Hermitian Physics
- Boron and Carbon Nanomaterials Research
- Chalcogenide Semiconductor Thin Films
- Quantum and Classical Electrodynamics
- Topological Materials and Phenomena
- Intermetallics and Advanced Alloy Properties
University of Cross River State
2023-2025
University of Uyo
2024-2025
The study is based on simulations Ubuntu 22.04 LTS using Quantum Espresso software and Perdew–Burke–Ernzerhof’s generalized gradient approximation for the exchange-correlation perspective. projector-augmented wave approach was used to characterize core electrons. lowest ground state energy found in β-phase of KCrAs, indicating its structural stability. KCrAs has an estimated bandgap 2.18837 eV; material a semiconductor half-Heusler alloy with small band gap. exhibited both metallic behavior...
The mechanical properties of the half-Heusler alloy C2CaNa using density functional theory approach as installed in Quantum Espresso software was examined. We observed that will be easily compressed due to small value its bulk modulus. values lattice constant a0, elastic constants (C11, C12, C14), Young’s modulus E, Piosson’s ratio ν, Shear G, Zener anitropy A, pressure derivative B′, and band-gap Eg were obtained. Also Voigt approximation, Reuss approximation Voigt–Reuss–Hill average...
The half-Heusler LiZnX (X = As, P, and Sb) alloys have gained a significant attention due to their exceptional thermoelectric magnetic properties, making them promising material for various applications. In this study, we employ density functional theory investigate the data on structural thermodynamics properties of alloys. First-principles calculations as implemented in quantum Espresso simulation software were used. We observed that will be easily compressed small value its bulk modulus....
The evaluation of energy band structure plays a vital role in understanding the electronic properties materials. This research, we investigate Half-Heusler alloys LiZn(X = As, P, and Sb) using first principle approach based on Density Functional Theory (DFT). These are particular interest due to their potential applications thermoelectric spintronics devices. corresponding States (DOS) for tripartite compounds LiZnX (X=As, have been calculated contributions Li, Zn, P Sb orbital at ambient...
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for structural analysis establish stability with a minimum formation energy 29.9 eV. The compound is brittle mechanically stable, having checked out Pugh criteria. B/G ratio bulk modulus B to shear G 4.766, hence material ductile. alloy ductile in nature. Debye model correctly predicts low-temperature dependence heat capacity, which...
In this article, the modified Kratzer plus screened Coulomb potential is scrutinized taking into consideration effects of magnetic and AB flux fields within non-relativistic regime using Nikiforov-Uvarov-Functional Analysis method (NUFA) method. The energy equation wave function system are obtained in close form. We find that totality these result removal degeneracy raising bound state system. More so, it could be concluded to control spectra system, AB-flux field will do so greatly. results...