AUTHOR=Doumi Bendouma , Mokaddem Allel , Tadjer Abdelkader , Sayede Adlane 

TITLE=Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

JOURNAL=Frontiers in Chemistry

VOLUME=8

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00526

DOI=10.3389/fchem.2020.00526

ISSN=2296-2646

ABSTRACT=<p>The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca<sub>1-x</sub>Cr<sub>x</sub>O compounds at concentrations <italic>x</italic> = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca<sub>1-x</sub>Cr<sub>x</sub>O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca<sub>0.75</sub>Cr<sub>0.25</sub>O, Ca<sub>0.5</sub>Cr<sub>0.5</sub>O, and Ca<sub>0.25</sub>Cr<sub>0.75</sub>O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca<sub>1-x</sub>Cr<sub>x</sub>O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.</p>