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- W2023305894 abstract "Abstract Earlier the LiF monolayer, in the geometry of the (100) plane in the NaCl structure, had been studied using the density-functional-based program FILMS. The equilibrium F-F lattice spacing (a) was found to be 4.95 a.u., and the gap found to be indirect (J → Γ) with a bandgap of 6.83 eV, as opposed to the bulk which has a calculated direct gap reported between 9.8 and 10.5 eV. Here we have studied uniform planar compression of the lattice. The bands broaden, as expected, and the gap closes but remains indirect. The system becomes a conductor at a lattice constant of approximately 2.89 a.u. As the gap remains indirect throughout compression, there is no dramatic redistribution of electron density as a function of decreasing lattice parameter, and thus no strong effect on properties such as the stopping power when the system metallizes." @default.
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- W2023305894 date "1994-09-01" @default.
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- W2023305894 title "On the metallization of the LiF monolayer" @default.
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- W2023305894 doi "https://doi.org/10.1016/0038-1098(94)90432-4" @default.
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