Si bandgap
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kuntalroy
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- Posts: 4
- Joined: Wed Mar 14, 2012 5:44 am
Si bandgap
Si bandgap according to the workshop (handsonII) comes as 0.6 ev. This is far from 1.12 ev. Does it need to incorporate anything more to get a good agreement?
Last edited by kuntalroy on Wed Mar 14, 2012 5:52 am, edited 1 time in total.
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tekalign
Si bandgap
Dear Kuntalroy,
if you want to get correct electronic band structure, you have to use HSE functional.You can read [ PRL B 80,115205(2009)] for further detail
if you want to get correct electronic band structure, you have to use HSE functional.You can read [ PRL B 80,115205(2009)] for further detail
Last edited by tekalign on Fri Mar 23, 2012 5:18 am, edited 1 time in total.
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kuntalroy
- Newbie
- Posts: 4
- Joined: Wed Mar 14, 2012 5:44 am
Si bandgap
Thanks. Is it possible to get the POTCAR file corresponding to HSE functional?
Last edited by kuntalroy on Sun Mar 25, 2012 4:04 am, edited 1 time in total.