Re: [Wien] stability issue

hem.tuwien.ac.at Betreff: Re: [Wien] stability issue 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 v

Re: [Wien] stability issue

. Dezember 2017 10:54 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] stability issue 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 usin

Re: [Wien] stability issue

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

[Wien] stability issue

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