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Author Topic: MoS2 bandgap  (Read 3125 times)

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Offline krahil

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MoS2 bandgap
« on: September 28, 2017, 19:20 »
Hello sir,
I have calculated the bandstructure of monolayer MoS2  using MGGA with basis set Tier 3 for both sulphur and Molybdenum  (pseudopotential- HGH[6] for sulphur and HGH[14] for molybdenum) and getting 1.87 eV band gap.

But when we change the Tier for molybdenum (Tier 4) we got the band gap of 1.79eV .

Please tell me how to select a Tier as basis set in MGGA method.
« Last Edit: September 29, 2017, 10:15 by Petr Khomyakov »
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Offline Jess Wellendorff

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Re: MoS2 bandgap
« Reply #1 on: September 29, 2017, 08:02 »
1) In principle you should simply increase the Tier until the computed quantity is converged.
2) Why insist on using HGH? Will FHI-DZP give the same?
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