Thank you very much Prof. Gavin Abo & Prof. Peter Blaha.
I'll check those references.
Regards
Subhasis
On Sat, 21 Dec 2019, 13:55 Gavin Abo, wrote:
> You might have a look at Eqn (6) in [1]. It looks like that is used as
> the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
>
For ab inito calculations check out eg:
https://doi.org/10.1021/jp508880y
Am 21.12.2019 um 09:25 schrieb Gavin Abo:
You might have a look at Eqn (6) in [1]. It looks like that is used as
the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
simplifies to Eqn (2).
There are
You might have a look at Eqn (6) in [1]. It looks like that is used as
the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
simplifies to Eqn (2).
There are three methods to determine band edge positions. Second method
of first principle has large discrepancies between
As far as I can see from a short browse, these methods are not "ab initio".
How would you calculate an "absolute electronegativity" from a DFT
calculation ???
I don't even know what this combined phrase means.
PS: A surface slab calculation shouldn't be too expensive
Am 20.12.2019 um
---
Dear Experts,
I wanted to calculate the absolute band edge energies for RbPbI_3 compound
only (not any interface like RbPbI3 and TiO2 interface) in the orthorhombic
phase. As already suggested, it's a computationally costly work and we
don't have enough computational facility also in our
5 matches
Mail list logo
