A first principle +U correction to the investigation of intrinsic vacancy and zinc vacancy-cluster induced magnetism in w-ZnO
Eliyash Ahmed,
K Senthilkumar
Abstract:Pure ZnO shows the probable origin of the magnetic nature. Microscopic correlation to point defect VO and the cluster VZn is obtained by first-principle calculation and +U interaction energy of the p-d orbital subjected to improve band and DOS. Hydrogen contribution to the magnetic moment (MM) due to the coupling of vacancy and 1 s electron correlates with the experimental outcomes. Intrinsic vacancy modulates Fermi surface electron density, leading to the stoner criterion. A higher-order magnetic moment is as… Show more
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