[CP2K-user] [CP2K:12798] Band alignment calculations

[Elham M.Goliaei]

Thanks, can you guide me how I  can calculate T-dependent corrections of
the band edges (Eq. 4 and 5).

All the best,
Elham



On Tue, Jan 21, 2020 at 4:27 AM Patrick Gono <patri... at gmail.com> wrote:

> Dear Elham,
>
> I recommend the work by Guo et al. where the band alignment at the
> semiconductor water interface is studied in detail:
> https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02619
>
> Yours sincerely,
> Patrick Gono
>
> On Mon, 20 Jan 2020 at 11:07, Elham M.Goliaei <e.go... at gmail.com> wrote:
>
>> Hi Matthias,
>>
>>    I wanna calculate band alignment of a semiconductor and band alignment
>> at the semiconductor-water interface, can you guide me how to calculate.
>>
>> All the best,
>> Elham
>>
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