You are right Peter.
Here is a paper of Ceder: https://www.nature.com/articles/npjcompumats20162
It is quite tricky.
Cheers
Xavier
On 11/02/2022 08:50, Peter Blaha wrote:
Hmm.
Depending on the metal, a hybrid DFT calculation for the metal is as
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also
affects the "free-electron" like 4s electrons ...
Formation energies (voltages) with correlated electrons are always
"tricky". I think Ceder has published a lot of such calculations on
voltages including various more or less empirical "tricks".
Eventually, you may try a meta-GGA ....., but this is probably also
not very good.
Best regards
Peter Blaha
Am 2/11/22 um 08:19 schrieb xavier rocquefelte:
Dear Shamik,
To my point of view using the strategy (1) is not correct. I
understand that B will require a different treatment in ABS2 and pure
B phases.
You certainly has no other choice than using hybrid functional for
all calculations ... and then you will be able to compare to the
results of strategy (2).
Best Regards
Xavier
On 11/02/2022 06:40, shamik chakrabarti wrote:
Dear Wien2k users,
I have studied the intercalation of A in
BS2 to form ABS2. In this calculation, I have used Hubbard U for B
in BS2, and in ABS2 & I got reasonable voltage.
However, now I want to study the voltage corresponding to the
conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal &
hence to simulate the voltage
(1) Should I need to consider the energy value corresponding to
GGA+U approach applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA
approach applied to ABS2
As A & A2S & B have been simulated using GGA.
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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