Transition metal ions in ZnO: effects of intrashell Coulomb repulsion on electronic properties

Abstract

Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and exchange interaction channel is analyzed. The coupling is manifested in the strong charge state dependence of the TM gap levels, which leads to the metastability of photoexcited Mn, and determines the accessible equilibrium charge states of TM ions. The varying magnitude of the exchange coupling is reflected in the dependence of the spin splitting energy on the chemical identity across the 3$d$ series, as well as the charge state dependence of spin-up spin-down exchange splitting.

arXiv comment6 pages, 6 figures

References in corpus (5)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Effect of the s,p-d exchange interaction on the excitons in (Zn,Co)O epilayers
• Influence of s,p-d and s-p exchange couplings on exciton splitting in (Zn,Mn)O
• Fe dopant in ZnO: 2+ vs 3+ valency and ion-carrier s,p-d exchange interaction
• Metastability of Mn${}^{3+}$ in ZnO driven by strong $d$(Mn) intrashell Coulomb repulsion: experiment and theory

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