2023   01   az   p.18-21 V.N. Jafarova,
Ab initio study of electronic and magnetic properties of Zn1-xMnxSe compound


Electronic and magnetic properties of ZnSe compound doped with Mn 3d transition element at different concentrations were studied within the Quantum Wise software package using Density Functional Theory and local spin density approxima-tion. The band structure and density of states diagram for the ZnSe:Mn compound were determined from first-principles, and the magnetic moment was estimated. From the calculations, the value of the magnetic moment for various Mn doped ZnSe supercells was obtained equal to 5.0 µB. Total energy calculations show that the ferromagnetic spin ordering is more stable than the antiferromagnetic phase. The Curie temperature for the compound was evaluated and it was determined that the ZnSe:Mn compound has a paramagnetic nature and is a promising material for magneto-optical devices.

Keywords: ZnSe:Mn, magnetic moment, paramagnetic, spin-polarized band structure, density of states (DOS).
PACS: 61.43.Bn; 71.20.-b; 61.72.-y


Received: 10.01.2023


Azerbaijan State Oil and Industry University, 20 Azadlig ave. Baku, AZ 1010
E-mail: vusale.cafarova@asoiu.edu.az

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