Interlayer pz-px and pz-py couplings between sulfur atoms must be included alongside pz-pz coupling to quantitatively describe the direct-to-indirect bandgap transition in multilayer MoS2.
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DFT study of triangular-lattice MCl2 monolayers finds VCl2 and MnCl2 antiferromagnetic while NiCl2 is ferromagnetic, attributed to Goodenough-Kanamori-Anderson rules via Wannier-function hopping analysis.
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Wannier based analysis of the direct-indirect bandgap transition by stacking MoS$_2$ layers
Interlayer pz-px and pz-py couplings between sulfur atoms must be included alongside pz-pz coupling to quantitatively describe the direct-to-indirect bandgap transition in multilayer MoS2.
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Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
DFT study of triangular-lattice MCl2 monolayers finds VCl2 and MnCl2 antiferromagnetic while NiCl2 is ferromagnetic, attributed to Goodenough-Kanamori-Anderson rules via Wannier-function hopping analysis.