Therefore, we verified whether it can be reproduced using Exabyte.io and Quantum ESPRESSO by calculation with pseudopotential.
K. Epharaim Babu et al. Calculate CsCrF3 of perovskite structure using WIEN2K at full potential [1]. Therefore, we verified whether it can be reproduced using Exabyte.io and Quantum ESPRESSO by calculation with pseudopotential.
When creating a model, the crystal structure is created by importing the crystal structure from the Materials Project. You can search from the Materials Project database by simply entering "CsSrF3" in the Materials of the Exabyte.io item.
To optimize the lattice constant of CsSrF3, use the work flow "Variable-call Relaxation". The pseudopotential used is the one that is the default setting in Exabyte.io.
Table 1 Comparison of lattice constants
Compare the calculation results. Even when the pseudopotential was used, the results were almost in agreement with the experimental values and the results of the full potential.
When finding the bandgap, use the work flow "Band Gap".
When calculating, you can use the "parent" function to calculate the bandgap based on the result of the job that optimized the lattice constant.
Table 2 Bandgap comparison
Compare the calculation results. The results were close to the full potential results (Table 2).
When finding the band dispersion, use the work flow "Band Structure". The k-point path is also set automatically.
When calculating the density of states (DOS), use the work flow "Density of States". In addition to the total density, the PDOS calculation performed in each orbit is also performed at the same time.
[1] K. EPHRAIM BABU, A. VEERAIAH, D. TIRUPATHI SWAMY, V. VEERAIAH, “First-principles study of electronic and optical properties of cubic perovskite CsSrF3”, Materials Science-Poland, 30 (2012), 359-367
Original Source from: https://ctc-mi-solution.com/ペロブスカイト構造のcssrf3のwien2ｋとquantum-espressoの比較/
