Improved Electronic Properties with New Half-Metallic Ferromagnetic Behavior of ZnCrO2 and ZnMnO2 from TB-mBJ Exchange Potential

M. Tabtia, B. Doumib, c, A. Mokaddemb, A. Boudalia, M.D. Khodjaa, A. Bentayeba, H. Moujrid aLaboratory of Physico-Chemical Studies, University of Saida, 20000 Saida, Algeria bLaboratoire d'Instrumentation et Matériaux Avancés, Centre Universitaire Nour Bachir El-Bayadh, BP 900 route Aflou, 32000, Algeria cPhysics Department, Faculty of Science, University Dr. Tahar Moulay of Saida, Algeria dRenewable Energy Laboratory and dynamic systems, Faculté des Sciences Ain-Chock, Université Hassan II de Casablanca, Morocco

Received: February 26, 2019; revised version August 30, 2019; in final form September 13, 2019

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We have performed a study of the structural, elastic, electronic, and magnetic properties of ZnCrO2 and ZnMnO2 chalcopyrite, using the Full-potential linearized augmented wave method (FP-LAPW), as part of the density functional theory (DFT). We have treated the exchange and correlation energy with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) meta-GGA. We have obtained new predictions for elastic properties. We have shown that these compounds are half-metals, and a spin polarization of 100% at the Fermi level. From these new results, we have predicted that these compounds are suitable in spintronic and optoelectronic applications.

DOI:10.12693/APhysPolA.136.889 topics: GGA-PBEsol, TB-mBJ, half-metals, chalcopyrites, spintronic, optoelectronic