Questions tagged [perovskites]

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

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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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3 votes
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Gold schmidt parameter calculation for perovskite materials

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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9 votes
2 answers
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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
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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 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 ...
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8 votes
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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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5 votes
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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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17 votes
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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17 votes
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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13 votes
2 answers
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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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