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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