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- Wed Feb 04, 2015 9:35 am
- Forum: VTSTTools
- Topic: Direct band gap at wrong k point on MoS2 monolayer nanosheet
- Replies: 1
- Views: 10077
Direct band gap at wrong k point on MoS2 monolayer nanosheet
Dear VASP user community, Greetings. Please find the Band.pptx file attached herewith. In our VASP calculations, MoS2 monolayer nanosheet shows a direct band gap at the k-point, K corresponding to the supercell shown in Slide 1, while direct band gap is observed at the k-point, A for the supercell ...