8 votes

How to calculate E_TM in the formation energy formulas?

What do they mean by ETM? is it the energy of the dopant in its bulk stable phase ? or the energy of the dopant in isolated form? It is the energy of the transition metal element in its isolate form. ...
Camps's user avatar
  • 23.3k
8 votes

Perovskite formation energy from precursors

You should definitely not use the chemical potentials of the constituent elemental materials in general, since for multi-elemental compounds they are not internally consistent. As an example, Pb and I ...
Phil Hasnip's user avatar
  • 7,157
7 votes

How to calculate formation energy using DFT+U?

In the paper mentioned in the question, the $+U$-correction is applied to the semi-core $4d$ states of indium to increase the band gap of In2O3, which is underestimated by DFT. The band gap is ...
Gianluca's user avatar
  • 356
6 votes

How to calculate formation energy using DFT+U?

As far as my knowledge, they must be calculated using DFT+U. When you calculate the energy of $\ce{In}$ in its bulk state using DFT, it won't lead to the same value using DFT+U.
Chi Kou's user avatar
  • 5,793
6 votes

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

The theoretical formation energy is a little ambiguous here, depending on the way you calculate it. Is it a 0 K calculation (for example using DFT)? or have you already accounted for the entropic ...
Tara Mishra's user avatar
5 votes

Formation energy calculation

Basically, for obtaining the formation energy we need to calculate the energy of the individual phases at their ground state structure. For example in your case you have to consider Si and Mg in their ...
Niraja moharana's user avatar
5 votes

How to calculate formation energy using DFT+U?

To calculate formation energies from DFT+U, you must use a self consistent set of parameters. This is easy to visualize since you can imagine the reaction of InODFT -> InODFT+U, which will end up ...
Tristan Maxson's user avatar
4 votes

Formation Energy Calculations

It really depends on what you want to investigate. Let's assume, we have a binary compound $A_nB_m$, the energy of formation could be $$\Delta E_f = E(A_nB_m) - [ n E(A) + mE(B)]$$ where $E(A),E(B)$ ...
Lukas's user avatar
  • 141
3 votes

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

Based on reference paper given above, the reference system of interest here is $\ce{Zn_{22}M_{2}O_{24}}$. As two $\ce{Zn}$ atoms were substituted by transition metal ($M=\ce{V}, \ce{Cr}, \ce{Mn}, \ce{...
Pranav kumar's user avatar
  • 4,083
2 votes

Is it easier to obtain n-type TiO2 in reducing environment than in oxidizing environment?

The synthesis environment can be modeled by the chemical potential of chemical component elements, not by the chemical potential (or Fermi level) of eletrons. When O is rich, the material would ...
Memories's user avatar
  • 353

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