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Questions tagged [perovskites]

For questions about the perovskite class of compounds (ABX₃ formula with crystal structure of CaTiO₃).

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3 votes
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Spontaneous Polarization on a n-doped system ( ABO3 perovskite ) in VASP

I am trying to perform a spontaneous polarization calculation on a n-doped ABO3 system using the berry phase approach in VASP. I use a 3x3x3 supercell and I am trying to follow the same way we ...
Darin Joseph's user avatar
5 votes
0 answers
24 views

How to construct a reasonable model of yellow phase FAPbI3 used for DFT calculation from experimental results?

I construct an initial model of yellow phase FAPbI3 from literature. After I viewed this structure using VESTA, it had so much duplicated H, N and C atoms. I know that I need to delete some atoms to ...
Tieyuan Bian's user avatar
3 votes
0 answers
63 views

How to calculate band gap alignment for different layers used in double perovskite solar cell?

I want to compare the electronic bands (VBM and CBM) of a double perovskite material with other layer using like transports both holes and electrons .I tried to calculate them, but the values I ...
KAMAL ASSIOUAN's user avatar
3 votes
0 answers
155 views

Quantum Espresso optimization calculation not converging

I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the CIF file using BURAI GUI and generated the VC-RELAX input file. I have increased the steps to be 200 ...
Kamal Nassar's user avatar
2 votes
3 answers
349 views

The "Tetrahedron method does not include variations of the Fermi occupations" Problem

I am doing computation of tetragonal CsPbBr3 perovskites. When I set ISMEAR = -5 I found such a problem: This problem is absent at ISMEAR = 0. What is the cause of the problem and how do I solve it?
蕭力諶's user avatar
  • 441
3 votes
1 answer
249 views

Why I got more atoms than expected when generating POSCAR from VESTA

I tried to generate a perovskite structure with VESTA, and the following are my settings: The generated structure seems to be correct. However, when I tried to export it as POSCAR I got the following:...
蕭力諶's user avatar
  • 441
1 vote
0 answers
158 views

Gaussian: Error termination just before the calculation ends [closed]

I am trying to optimize a cluster based structure using DFT. However, just before the calculation ends the gaussian give me an error termination without even specifying the cause of this error ...
Kamal Sobhy's user avatar
2 votes
0 answers
79 views

Perovskite Optimization does not converge using gaussian [closed]

I am trying to optimize the geometry of (C5H14N2)[CuCl4] using g09. However, the calculation is not converging at any level of theory in 250 cycles. I am new to this field and I think I have made a ...
Kamal Sobhy's user avatar
4 votes
1 answer
146 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
0 answers
59 views

Tilting Octahedra of Perovskite structures in structure file [closed]

Perovskite materials form as a combination of $\ce{BX_6}$ octahdera along with A cation. Some perovskites display tilted octahedras. I am currently trying to run calculations for different tilted ...
Chan's user avatar
  • 649
2 votes
0 answers
283 views

Perovskites Solar design using COMSOL [closed]

I am looking at simulating solar cells using COMSOL software. Majorly speaking we are working on A2BX6 perovskites where we plan to simulate solar cells for different doped versions of the perovskite. ...
mehak g's user avatar
  • 111
2 votes
1 answer
607 views

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 ...
sAimen94's user avatar
3 votes
0 answers
54 views

Gold schmidt parameter calculation for perovskite materials [closed]

Gold schmidt parameter was created in order to see if a perovskite crystal structure would have crystal distortion in feasible range or not. This parameter has been extended to various other forms of ...
Parmeet Singh EP 066's user avatar
10 votes
2 answers
1k views

How to calculate temperature dependent phonon band structure in VASP

I want to calculate phonon band structure using VASP for a double perovskite $\ce{A2BB'X6}$. Most of the perovskites are well known for dynamical instability at $\pu{0K}$ but show a dynamically stable ...
astha's user avatar
  • 1,673
8 votes
2 answers
297 views

Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian

I am trying to optimize the geometry of a Cs4CuSb2Cl12 Stoichiometric Quantum dot and I have checked the input multiple times, but the opt+freq calculation is not converging. The quantum dot has about ...
Parmeet Singh EP 066's user avatar
6 votes
0 answers
518 views

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 ...
Parmeet Singh EP 066's user avatar
8 votes
0 answers
117 views

How to compare the stability of two nano-structures using ab-inito calculations? [closed]

I have recently started working on Double Perovskites Quantum Dots and one of the main issue with them is that they are not much stable. Some papers did talk about how much stable there compounds are ...
Parmeet Singh EP 066's user avatar
5 votes
0 answers
187 views

Predict the density of states (DOS) diagram for rhenium oxide (ReO3) from the molecular orbital diagram [closed]

Yesterday I made this query on Chemistry Stack Exchange, and a user has felt that perhaps here I will get a quicker answer. The structure of rhenium(VI) oxide, $\ce{ReO3}$, is similar to that of ...
Carlos's user avatar
  • 461
20 votes
2 answers
1k views

How to deduce phase transitions from a phonon calculation?

I came across the concept of using phonons to establish a material's dynamical stability, based on whether or not imaginary frequencies are present in its phonon band structure. What I am struggling ...
koroma's user avatar
  • 303
17 votes
1 answer
115 views

What specifically was it, that helped perovskites become so popular?

There is a huge hype on perovskites and more specifically on their applications in solar cell technologies. We now know that perovskites have a lot of unique properties (high-absorption coefficient, ...
Andrew Soteriou's user avatar
13 votes
2 answers
224 views

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.
Andrew Soteriou's user avatar