Ab initio exploration of d0 digital magnetic heterostructures: the case of MgO and CaO δ-doped with potassium

Jiangtao Du, Shengjie Dong, Yi-Lin Lu, Hui Zhao, Liying Wang and Liefeng Feng ()
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Jiangtao Du: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University
Shengjie Dong: Tianjin Normal University
Yi-Lin Lu: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University
Hui Zhao: Tianjin Normal University
Liying Wang: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University
Liefeng Feng: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 6, 1-6

Abstract: Abstract Previous studies of digital magnetic heterostructures have mainly focused on 3d transition metal δ-doped semiconductors. In this work, sp-electron digital magnetic heterostructures without magnetic ions are proposed. Based on a theoretical density functional investigation, electronic structures and magnetic properties of MgO and CaO δ-doped with K were reported. The results show that these heterostructures are half-metallic ferromagnetic materials having semiconducting up spins and metallic down spins, with an exchange interaction much stronger than that of a random alloy with similar K concentration. Our first-principles calculations show that the carriers at the Fermi level are strongly confined within a few monolayers around the KO plane. This strong confinement is responsible for the large exchange coupling and the two-dimensional half-metallic behavior. The thickness of the host semiconducting spacer does not significantly change the global electric and magnetic features.

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70495-y

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