Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer

A. S. Botana, M. R. Norman

Research output: Contribution to journalArticlepeer-review

107 Scopus citations


Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX2(M=V, Mn, Fe, Co, Ni; X=Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of magnetic ground states is obtained as a result of the competition between direct exchange and superexchange. The results predict that FeX2,NiX2,CoCl2, and CoBr2 monolayers are ferromagnetic insulators with sizable magnetocrystalline anisotropies. This makes them ideal candidates for robust ferromagnetism at the single-layer level. Our results highlight the importance of spin-orbit coupling to obtain the correct ground state in these materials.

Original languageEnglish (US)
Article number044001
JournalPhysical Review Materials
Issue number4
StatePublished - Apr 8 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)


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