Physical properties of Materials

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1:49 AM

Materials Project - Materials Science Community…: Materials explorer

posted on May 11, 2022 by woonglee

Hi I am trying to get familiar with next-generation material project. Unlike the legacy version, this new version does not seem to allow me to search materials systems using all wildcard formula. For example, I wish to find which materials in a specific space group have the formula A2B3C4. In the previous version, it was possible to use the search formula *2 *3 *4, but this does …

17 hours later…

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7:05 PM

Q: Predicting the band gap or some other properties of materials before running any calculations

Can we some how predict what sort of modulation will doping do to a material without actually running any calculations. Like perhaps we use the already known DOS of Zn in order to predict whether the band gap of CdSe reduce or increase when I add Zn as a dopant. I am actually trying to modulate s...