Dear Sir Xavier and Gerhard,
Thank you very much for making my understanding a little bit clear.
This query is in continuation of my past queries.
I shall mention here that, I am reproducing a paper and I took optimised
lattice parameters from the literature paper and the initialisation and scf
Isn't it simply possible that the binaries AO + BO2 are more stable than the
ternary ABO3 ?
BTW.: you find tons of papers where quaternaries or ternaries are predicted to
exist even so the binaries (possibly in combination with elements) are more
stable
and a phase separation will occur.
Ciao
Dear Chin
Your question is a little aside from the WIENLIST. Indeed, it is
thermodynamics.
In equation 1, you evaluate the enthalpie of formation of the compound
ABO3 from the reactants AO and BO2 using internal energies. Indeed, you
neglect the volumetric effect (P deltaV). From your DFT
Dear Sir,
I am working on the system ABO3 .
I have calculated formation energy in two ways:
Delta_E= Et[ABO3] - Et[AO] - Et[BO2] -- (1)
Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2] - (2)
The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2.
Why is the
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