| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory |
| A. Stashans**, K. Rivera |
Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Ecuador
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| Cite this article: |
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A. Stashans, K. Rivera 2016 Chin. Phys. Lett. 33 097102 |
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Abstract Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impurities is studied using density functional theory (DFT) calculations. An intra-atomic interaction term for the strongly correlated $d$-electrons by an unrestricted Hartree–Fock approximation (DFT+$U$ method) is introduced to more precisely describe the system under study. The electronic and magnetic properties are investigated and discussed in detail. In particular, it is found that relative defect positions might influence the outcome if the material exhibits or not the n-type electrical conductivity.
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Received: 04 June 2016
Published: 30 September 2016
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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75.30.Hx
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(Magnetic impurity interactions)
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