Questions tagged [dft-u]
Questions related to DFT+U, where U is an extra term involving the Hubbard potential.
22
questions
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Hubbard U value on LaAlO3/SrTiO3 interface
I want to do a GGA+U calculation on the LaAlO3/SrTiO3 heterostructure to study the 2DEG formed at the interface. In all the references I came across they used U around 4eV-6eV on Ti 3d orbitals, I'm ...
4
votes
1
answer
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Query related to GGA+U calculation in SIESTA
I want to calculate the electronic band structure for CuWO4 using the GGA+U method. Is it necessary to optimize the structure using the same GGA+U method or only we can incorporate GGA+U parameter in ...
4
votes
0
answers
52
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How to plot downfolded bands from DFT bands?
Once you mapped the high symmetry points from primitive cell to the super cell, you need to plot the downfolded bands.
As we know in DFT output of band structure calculation we get a set of E vs k ...
- 113
1
vote
1
answer
262
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Phonon Dispersion of SrTiO3, EuTiO3 using Quantum Espresso (DFT-U)
the last few days I've tried to calculate the phonon-dispersion of SrTiO3 (STO) and EuTiO3 (ETO) using the PHonon package of QE. SCF, DOS, PDOS and Bandsctructure calculation worked well on these ...
- 21
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DFT+U for RPA Ground State
For RPA calculations in VASP, a four step process can be utilized where the first step is to compute the occupied orbitals at either the GGA or hybrid GGA level.
I am curious with materials that are ...
- 10.6k
8
votes
1
answer
327
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Do the U values affect structure optimization with the DFT+U simulation to optimize crystal structure?
I am trying to do structure optimization of TiO2, since titanium is a transition metal, I need to use DFT+U to simulate the right band structure, but the electronic band structure would also affect ...
- 1,915
9
votes
1
answer
163
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In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?
I have seen that some articles calculate Hubbard $U$ value self-consistently using Quantum Espresso code. Then, they use it in VASP calculations. My question is: In which conditions can this value be ...
- 5,593
7
votes
1
answer
250
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How to perform linear response theory calculation of U Hubbard parameter in VASP?
Following to this post, I would like to know how to perform linear response theory for calculation of U Hubbard parameter in VASP?
- 5,593
6
votes
0
answers
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How to create a CIF using VESTA? [closed]
I am looking into double perovskite materials. One of the possible materials is $\ce{Cs4CuSb2Cl12}$. Now, although there are a few papers which have done ab intio calculations but none of the common ...
- 1,641
7
votes
3
answers
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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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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 ...
- 715
10
votes
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answers
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Handling multiple self-consistent solutions with DFT+U
It is well-established that within the DFT+U framework, one can achieve several self-consistent solutions with greatly varying energies for the same exact magnetic ordering. In 2010, Meredig et al. ...
- 7,051
7
votes
1
answer
138
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Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?
I have a material that contains the transition metal element Sc [3$d$1], and I want to know your opinions if there will be a difference between GGA and GGA+$U$ calculation. Knowing that the other ...
- 5,593
7
votes
3
answers
1k
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How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?
I want to conduct GGA+U calculations using Duradev's approach in VASP code on a ...
- 5,593
6
votes
0
answers
897
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How to use hp.x in Quantum ESPRESSO to calculate Hubbard parameter [closed]
I want to work with GGA +U on Quantum espresso to calculate the electronic properties of Ni Co co-doped ZnO system, but I can't figure out how to use the hp.x program for my system to calculate the ...
- 715
13
votes
2
answers
579
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Hubbard U correction for Copper
I am reviewing some information in the Materials Project and notice that they do not use DFT+U to model copper oxides. Since the methodology for fitting U is largely based on the 2006 Ceder paper, I ...
- 10.6k
11
votes
1
answer
509
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Charge density convergence within VASP using spin polarized DFT+U
I am noticing a possible convergence problem in a magnetic $U$ system I am studying. In the OSZICAR file I often see the rms(c) value go to about ...
- 10.6k
15
votes
1
answer
689
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Are there any good books to learn how to use DFT+U?
I am interested in learning how to do DFT+U calculations and was wondering if anyone has any good recommendations for books or articles.
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votes
1
answer
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Determine DFT+U values by linear response
I am currently trying to determine how DFT+U values can be determined self consistently. I see that the bare and converged linear response matrix contain the difference in occupancies from the ground ...
- 10.6k
7
votes
2
answers
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Apply DFT+U to Oxygen/Nitrogen p Orbitals
I often see DFT+U corrections for transition metals with delocalization problems, but a comment about applying a U correction to nitrogen or oxygen's p orbitals also shows up when digging around in ...
- 10.6k
9
votes
1
answer
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DFT+U Values from Reference Formation Energies
I would like to calculate some DFT+U values for a few elements (Fe, Co, Ni, Cu, Zn?) and am attempting to take the approach from the Ceder 2006 paper. Where does the Ceder paper take its experimental ...
- 10.6k
22
votes
1
answer
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Database or repository with values for the Hubbard potential U?
The Materials Project and other materials databases have a nice periodic table on their home page that allows you to search for compounds. For some materials, they give an empirical $U$ value used to ...
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