I want to perform DFT calculations for a triple cation mixed crystal. Which software is preferable and free?
Dear Krishnamoorthy Sivaramasundaram,
There are a lot of DFT codes for free. I recommend to use from Quantum Espresso. It has plenty of tools for post processing in addition to calculation. Jasurbek Gulomov
Hello
In my opinion, you should first define the purpose of calculations in your study. That is, for which system or structure, what features will be calculated, and the accuracy of the calculations, and the time required for the project or research, as well as the available facilities, search in the articles.
As you know, there is a section called methods in the articles, which are based on the purpose of the article, the type of calculations and software used. In the conclusion part, the results of the methods used are also stated.
you can see the following articles:
Synthesis, characterization, and density functional theory calculation studies of a novel Rb-based lead halide perovskite material
KBF4 Additive for Alleviating Microstrain, Improving Crystallinity, and Passivating Defects in Inverted Perovskite Solar Cells
Managing grains and interfaces via ligand anchoring enables 22.3%-efficiency inverted perovskite solar cell
Hybrid Density Functional Theory Calculations for the Crystal Structure and Electronic Properties of Al3+ Doped KDP Crystals
Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O6
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