2 p-insulator heterointerfaces: Creation of half-metallicity and anionogenic ferromagnetism via double exchange

Baomin Zhang*, Chonglong Cao, Guowei Li, Feng Li, Weixiao Ji, Shufeng Zhang, Miaojuan Ren, Haikun Zhang, Rui-Qin Zhang, Zhicheng Zhong, Zhe Yuan, Shengjun Yuan, Graeme R. Blake

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)

Abstract

We use first-principles calculations to predict the occurrence of half-metallicity and anionogenic ferromagnetism at the heterointerface between two 2p insulators, taking the KO2/BaO2 (001) interface as an example. Whereas a sharp heterointerface is semiconducting, a heterointerface with a moderate concentration of swapped K and Ba atoms is half-metallic and ferromagnetic at ambient pressure due to the double exchange mechanism. The K-Ba swap renders the interfacial K-O and Ba-O atomic layers electron-doped and hole-doped, respectively. Our findings pave the way to realize metallicity and ferromagnetism at the interface between two 2p insulators, and such systems can constitute a new family of heterostructures with novel properties, expanding studies on heterointerfaces from 3d insulators to 2p insulators.

Original languageEnglish
Article number165109
Number of pages8
JournalPhysical Review B
Volume97
Issue number16
DOIs
Publication statusPublished - 15-Apr-2018

Keywords

  • INITIO MOLECULAR-DYNAMICS
  • TOTAL-ENERGY CALCULATIONS
  • AUGMENTED-WAVE METHOD
  • BASIS-SET
  • INTERFACE
  • SUPERCONDUCTIVITY
  • COEXISTENCE
  • HYPEROXIDES
  • SUPEROXIDE
  • METALS

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