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• W2996175816 startingPage "126118" @default.
• W2996175816 abstract "The structural and magnetic properties of Mg/Mn-doped ZnO were investigated by the first-principles study and Monte Carlo methods (MCs). Applying magnetic force theorem (MFT) and using Kohn-Sham orbitals in the GGA-PBE scheme, the exchange coupling parameters (J) were calculated to figure out the magnetic interactions between atomic sites. Mn-Mg volume clustered (C1) ferromagnetic (FM) state was preferred; herewith, the calculated magnetic moment of Mn was 4.19μB and Mg has the highest moment value when clustered with Mn ions. Nearest Mn ions interacted antiferromagnetic (AFM) despite the increasing distance lead them to be in FM. However, AFM/FM wasoriginated from the p-d hybridization, superexchange interaction and direct exchange between distant Mn ions. In addition, the Curie temperature (Tc) was calculated as 311K using averaged magnetization and magnetic susceptibility via MC." @default.
• W2996175816 created "2019-12-26" @default.
• W2996175816 creator A5020957116 @default.
• W2996175816 creator A5046054775 @default.
• W2996175816 creator A5091279324 @default.
• W2996175816 date "2020-01-10" @default.
• W2996175816 modified "2023-09-26" @default.
• W2996175816 title "A first-principles study of magnetic properties of Zn_0.94Mg_0.01Mn_0.05O" @default.
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• W2996175816 doi "https://doi.org/10.1088/2053-1591/ab63f6" @default.
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