Questions tagged [formation-energy]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
5 votes
2 answers
106 views

How to calculate formation energy using DFT+U?

I noticed that a lot of articles use DFT+U methods to calculate different formation energies when using regular DFT and DFT+U methods. For example, in the attached paper[1] on $\ce{In2O3}$, the ...
user avatar
  • 153
9 votes
0 answers
85 views

Difference of high-frequency and static dielectric constants? [closed]

I found in an article [1] the following definition of FNV (Freysoldt, Neugebauer and Van de Walle) energy correction term for a charged defect in a cubic supercell: $$E_{\text{corr}}=\frac{\alpha_Mq^2}...
user avatar
8 votes
1 answer
360 views

How To calculate formation energy of Ni doped ZnO system in Quantum ESPRESSO?

I have successfully completed the SCF of doped system Ni doped ZnO using GGA+U. I have checked the SCF.out file and found the energy value : E= -6112.0389 Ry. Hwo to calculate the formation energy of ...
user avatar
8 votes
1 answer
121 views

If a molecule's theoretical formation energy is positive, can it still be synthesized?

I have designed a molecule using hydrocarbons A and B. I am getting the formation energy slightly positive (~0.04 eV). As per my experience, any positive formation energy means that the designed ...
user avatar
  • 1,641
5 votes
1 answer
101 views

Formation energy calculation

I am trying to calculate the formation energy of $\ce{Mg2Si}$ and for the calculation of lowest energy configuration of Bulk $\ce{Si}$: $E(\ce{Si})$ and bulk Mg $E(\ce{Mg})$. I have opted for both ...
user avatar
  • 1,515
7 votes
1 answer
77 views

How to calculate E_TM in the formation energy formulas?

I found in the literature that the formation energy of doped supercell (e.g.: 4x4x1 supercell with one dopant atom) has many formulas, and the most common one is : $...
user avatar
  • 5,546