I. S. Okunzuwa

Structural Optimization, Electronic Band Structure, Mechanical and Thermodynamics Properties of Fe3Al

I. S. Okunzuwa & E. Aigbekaen Eddy · Physical Science International Journal · 2021

We calculated the structural, electronic, mechanical and thermal properties of Fe3Al semiconducting using Quantum ESPRESSO, an open source first principles code based on density-functional theory, plane waves, and pseudopotentials. Structural parameter results (equilibrium lattic...

Open access Research Article 10.9734/psij/2021/v25i230239

Structural Optimization and the Study of the Electronic, Mechanical, Thermodynamic and Phonon Properties of Mg2sn from First Principle

I. S. Okunzuwa, E. Aigbekaen, Eddy & T. Philips Chidubem · Physical Science International Journal · 2020

First principles pseudopotential method based on density functional theory is used to investigate the Structural, Mechanical, Phonon, Thermodynamic and Electronic properties of Mg2Sn. The equilibrium properties including lattice constant, bulk modulus, pressure derivative cohesiv...

Open access Research Article 10.9734/psij/2020/v24i1230232