Questions tagged [formation-energy]
The formation-energy tag has no usage guidance.
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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}...
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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 :
$...
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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 ...
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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 ...
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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 ...
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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.
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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 ...
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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 ...
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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 ...
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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 ...
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Regarding total energy calculation of elements
I have to calculate the formation energy of a material, where I need the total energy of O, F, Cl, Br, S, Se, Te. I checked on the material project for their gaseous form but there are a lot of phase ...
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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 ...
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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)...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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Regarding formation energy
I am working on a MXene material Ti4N3Tx, where Tx is O, F, Cl, Br, S, Se, Te. I have to calculate its formation energy. The formation energy formula is E(Ti4N3Tx)-E(Ti4N3)-E(Tx) where E() is the ...
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