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

Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX 2 (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 Fe X 2, Ni X 2, CoCl 2, and CoBr 2 monolayers are ferromagnetic insulators with sizable magnetocrystalline anisotropies. This makes them ideal candidates for robust ferromagnetism at the single-layer level. Furthermore our results highlight the importance of spin-orbit coupling to obtain the correct ground state in these materials.
Authors:
 [1] ;  [2]
  1. Arizona State Univ., Tempe, AZ (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1505832
Alternate Identifier(s):
OSTI ID: 1505659

Botana, Antia S., and Norman, M. R.. Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer. United States: N. p., Web. doi:10.1103/PhysRevMaterials.3.044001.
Botana, Antia S., & Norman, M. R.. Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer. United States. doi:10.1103/PhysRevMaterials.3.044001.
Botana, Antia S., and Norman, M. R.. 2019. "Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer". United States. doi:10.1103/PhysRevMaterials.3.044001.
@article{osti_1505832,
title = {Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer},
author = {Botana, Antia S. and Norman, M. R.},
abstractNote = {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. Furthermore our results highlight the importance of spin-orbit coupling to obtain the correct ground state in these materials.},
doi = {10.1103/PhysRevMaterials.3.044001},
journal = {Physical Review Materials},
number = 4,
volume = 3,
place = {United States},
year = {2019},
month = {4}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865