TY - JOUR
T1 - Electronic structure and magnetism of transition metal dihalides
T2 - Bulk to monolayer
AU - Botana, A. S.
AU - Norman, M. R.
N1 - Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/4/8
Y1 - 2019/4/8
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevMaterials.3.044001
DO - 10.1103/PhysRevMaterials.3.044001
M3 - Article
AN - SCOPUS:85064150842
SN - 2475-9953
VL - 3
JO - Physical Review Materials
JF - Physical Review Materials
IS - 4
M1 - 044001
ER -