Questions tagged [perovskites]
For questions about the perovskite class of compounds (ABX₃ formula with crystal structure of CaTiO₃).
19
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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 100 ...
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Problem with CP2K running AIMD
I have met serious problem with cp2k running AIMD. I complied CP2K 2023.1 with gcc.9.3.0 and intelmpi. First, I ran the test1.inp file (https://1drv.ms/u/s!AtO91yh6_pLhg51bJVuIJt7N4ZZU7w?e=YtB3ZC) and ...
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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?
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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:...
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0
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Gaussian: Error termination just before the calculation ends
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
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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 ...
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1
answer
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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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Tilting Octahedra of Perovskite structures in structure file
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 ...
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Perovskites Solar design using COMSOL
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. ...
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2
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1
answer
402
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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 ...
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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 ...
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votes
2
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576
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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 ...
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8
votes
2
answers
239
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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 ...
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6
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328
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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 ...
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8
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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 ...
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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 ...
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18
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2
answers
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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 ...
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1
answer
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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, ...
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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.
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