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Questions tagged [formation-energy]

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How do I validate the formation energy of bulk TiO2 Anatase, obtaining results from a DFT calculation?

I have obtained DFT results for a bulk TiO2 anatase structure using ICSD 9852 but my formation energy calculations are much higher than the literature values. How can I validate my bulk structure and ...
Dinithi Perera's user avatar
4 votes
0 answers
33 views

Doubt regarding Ehull (energy above convex hull) and formation energy

I am creating a ML model for predicting thermodynamic-stability of 2-d materials, for predicting stability formation energy and Ehull (Energy above convex hull) is used and this is how it is also ...
ROXY_01092002's user avatar
7 votes
1 answer
68 views

Isolated atom calculation in Wien2k

I am not able to do Isolated atom calculation for finding out Formation energy in WIEN2k. I don't know where I am going wrong, which steps are wrong. Can anyone please list me the steps? What I tried ...
epsilon02fft's user avatar
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7 votes
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.
epsilon02fft's user avatar
  • 1,532
3 votes
0 answers
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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 ...
Jaafar Mehrez's user avatar
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 ...
Kevin Freddo's user avatar
2 votes
0 answers
55 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 ...
Nana Kofi Boakye's user avatar
2 votes
0 answers
23 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 ...
user7671's user avatar
3 votes
0 answers
116 views

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

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 ...
Camilla's user avatar
  • 2,209
5 votes
0 answers
461 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 ...
Camilla's user avatar
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4 votes
1 answer
148 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 ...
Paul Logan's user avatar
3 votes
1 answer
118 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)...
meTchaikovsky's user avatar
8 votes
3 answers
861 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 ...
rmza7's user avatar
  • 329
10 votes
0 answers
577 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}...
Rogério Gouvêa's user avatar
8 votes
1 answer
2k 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 ...
ismail benaicha's user avatar
8 votes
1 answer
454 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 ...
astha's user avatar
  • 1,673
6 votes
1 answer
313 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 ...
Shalini's user avatar
  • 1,615
8 votes
1 answer
166 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 : $...
Chi Kou's user avatar
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