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Dirac Nodes and Magnetic Order in M2X2 Transition-Metal Chalcogenides
Univ North Florida, Dept Phys, Jacksonville, FL 32224 USA..
Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA.;Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA..
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA. Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA..
Univ North Florida, Dept Phys, Jacksonville, FL 32224 USA..
2018 (English)In: Physica Status Solidi. Rapid Research Letters, ISSN 1862-6254, E-ISSN 1862-6270, Vol. 12, no 11, article id 1800181Article in journal (Refereed) Published
Abstract [en]

In this study, we perform a computational analysis of the M2X2 transition-metal chalcogenides (TMCs). Using density functional theory with a spin-polarized generalized gradient approximation, we examine the magnetic and electronic properties for the antiferromagnetic and ferromagnetic states with M = Cr, Mn, and Fe and X = S and Se. After optimizing the geometric structure for stability, we examine the spin-polarized electronic structure, density of states, and Mulliken population. It is discovered that these materials are quasi-two-dimensional honeycomb lattices with metallic antiferromagnetic ground states. The structures consist of a distorted tetrahedral crystal-field symmetry that has a distinct magnetic moment. An analysis of the electronic structure shows the presence of nodal points that resemble Dirac nodes for all cases, which leads to the possibility of the realization of magnetic Dirac materials.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2018. Vol. 12, no 11, article id 1800181
Keywords [en]
chalcogenides, density functional theory, Dirac materials, magnetism, transition metals
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-239812DOI: 10.1002/pssr.201800181ISI: 000450130300002Scopus ID: 2-s2.0-85056002716OAI: oai:DiVA.org:kth-239812DiVA, id: diva2:1275847
Note

QC 20190107

Available from: 2019-01-07 Created: 2019-01-07 Last updated: 2019-01-07Bibliographically approved

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Balatsky, Alexander V.

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