Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

Hao Wang, Volker Eyert, Udo Schwingenschlögl

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71 Scopus citations

Abstract

We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.
Original languageEnglish (US)
Pages (from-to)116003
JournalJournal of Physics: Condensed Matter
Volume23
Issue number11
DOIs
StatePublished - Mar 1 2011

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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