I am working on Perovskites oxides (Niobium based) for orthorhombic phase using space group 62-Pnma with the help of DFT based CASTEP code. I found zero bandgap energy. Now anyone can guide me what are its possible applications ? I can study its optical, elastic, electrical etc; properties or not, properly. More, I tried two compound everyone have 0 bandgap in orthorhombic with above space group.
Please guide me.
Thanks
It means your compound is metallic in nature. When you draw its band structure, you must notice that bands are crossing in the vicinity of the Fermi Level. You can study its other properties. Please read the following articles for clarity
10.1038/s41598-021-82402-1
10.1016/j.jallcom.2021.160248
The compound is metallic in nature...hybrid functional (exchange-correlation functional) HSE06 gives better structural confirmation PBE functional. hybrid functional gives accurate band gap with experimental data
In addition to Rachita Panigrahi Hybrid functionals like HSE06 and HSE03 are computationally costly. Instead, GGA+U is a better choice. but its all depends on what you are looking for.
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