2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Popoola, Adewumi - Department of Physics, Federal University of Technology Akure, Nigeria

Title: The Effect of Chromium in Ytterbium Monoxide towards Spintronics Application

Abstract: The Density Functional Theory (DFT) calculation method have been used to investigate the structural properties, electronic structures, and the magnetic properties in ytterbium monoxide (YbO) induced with chromium (Cr) in the stoichiometry Yb1-xCrxO (0.25 ≤ x ≥ 0.75). The dynamic stability of each concentration was evaluated through the phonon spectra calculations. All computations were carried out using the generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange-correlation potential of DFT. The calculations showed that all the Yb1-xCrxO (0.25 ≤ x ≥ 0.75) concentrations are thermodynamically feasible with significant formation energies (Yb0.25Cr0.75O = -502.429 Ry; Yb0.5Cr0.5O = -179.752 Ry and Yb0.75Cr0.25O = -565.792 Ry respectively). All of the concentrations are direct band gap half metals with dynamic stability for Yb0.5Cr0.5O and Yb0.75Cr0.25O but not for the Yb0.25Cr0.75O concentration.