Questions tagged [perovskites]

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

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

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 ...
5
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0answers
66 views

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

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 ...
16
votes
2answers
595 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 ...
16
votes
1answer
91 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, ...
13
votes
2answers
192 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.