I am trying to reproduce the electronic structure and elastic properties of Bulk-Te given in https://materialsproject.org/materials/mp-19/ . My queries are the following:
- There are two values of band gap reported for bulk-Te: a) 0.575 eV written in material details panel, b) 0.184 eV from band structure along H(0.33, 0.33, 0.45) point of BZ.
I have calculated the band structure (non-magnetic) of the same taking same kpath with PBE-GGA and DFT-TS scheme and got band gap 0.124 eV. How can I reproduce the reported values?
- There is a energy-vs-volume curve reported. How can I construct the strained structure for this?
I am interested to study the anisotropy of bulk-Te structure. How can I calculate bulk modulus along specific direction?
Please give your suggestions.
Thank you in advance. With regards,