Electronic structure of Co doped ZnO from the \textit{GW} perspective

Abstract

In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the energy position of Co-3$d$ states in Co doped ZnO differ substantially depending upon the choice of exchange-correlation functional. In this work we investigate many-body $GW$ corrections on top of DFT$+U$ and hybrid-DFT groundstates to provide a theoretical benchmark for the quasiparticle energies in wurtzite ZnO:Co. Both single shot $G_0{W}_0$ as well as partially self-consistent $G{W}_0$ wherein the wavefunctions are held fixed at the DFT level but the eigenvalues in G are iterated, are considered. The predicted energy position of the minority spin Co-$t_2$ states is 3.0-3.6 eV above the ZnO conduction band minimum which is closer to hybrid-DFT based estimates.

6 pages, 2 figures

References in corpus (3)

• Ferromagnetism in semiconductors and oxides: prospects from a ten years' perspective
• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Impurity-Ion pair induced high-temperature ferromagnetism in Co-doped ZnO

Cited by in corpus (6)

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• Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubbard Density Functional Study
• Calculated optical properties of Co in ZnO: internal and ionization transitions
• GW electronic structure calculations of Co doped ZnO