Questions tagged [formation-energy]

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1 answer
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Formation Energy Calculations

How may I calculate each term of the formation energy equation using DFT? I am assuming that for every software (i.e. Quantum ESPRESSO; Wien2k), the calculation procedure must be the same.
2 votes
0 answers
26 views

Calculation of formation energy of a nanotube using DFT

Suppose that we have a bulk structure of a two-dimensional (2D) material,.e.g graphite, and we want to construct a single-wall carbon nanotube tube starting from this bulk structure. If we already ...
8 votes
3 answers
757 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 ...
2 votes
0 answers
45 views

How much should you shift fragment energies to create an energy level diagram?

I am creating an energy level diagram for the orbitals of [XeF₅] - molecule produced by two fragments: [Xe] 4+ and [F₅] 5-. There is a very large energy difference between the two fragments, so I ...
8 votes
1 answer
1k 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 ...
2 votes
0 answers
54 views

Segregation Energy calculation

I am trying to calculate the segregation energy of an element in a slab. The literature I have consulted all says I should calculate the formation energy of the impurity element in the bulk and ...
2 votes
0 answers
21 views

Calculate the formation energy of a cannister

I have calculated the energies of a substance in a cylindrical canister using DFT, with an oxygen vacancy, with an oxygen interstitial and purely stoichiometric. I am struggling to figure out how to ...
3 votes
0 answers
93 views

How to calculate the formation energy of a defect using the unit cell? [closed]

I want to dope CuI conventional unit cell using Quantum ESPRESSO. In previous papers they used different formulas of defect formation energies,and they use supercell. So I'm confused. What's the ...
5 votes
0 answers
345 views

How to plot the formation energy versus Fermi level? [closed]

I want to dope my material by substitution, and I'm using Quantum Espresso. In previous works I found that they calculate the formation energy then plot a diagrams as the picture bellow. Normally the ...
4 votes
1 answer
132 views

Perovskite formation energy from precursors

I would like to find a robust way to compute formation energies of perovskites from their precursors in solution at the DFT level of theory. I have been looking at the literature and I have only been ...
3 votes
1 answer
114 views

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

In this paper "Role of Aluminum Doping in Anatase-to-Rutile Transformation from Thermodynamic View Point", the authors simulated different synthesis environment (either reducing or oxidizing)...
8 votes
1 answer
381 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 ...
10 votes
0 answers
481 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}...
5 votes
1 answer
263 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 ...
8 votes
1 answer
160 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 : $...