QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Namit Mishra on February 4, 2017, 10:04

Title: modelling of perovskite
Post by: Namit Mishra on February 4, 2017, 10:04

Sir,
I am trying to simulate structure of perovskite (CH3NH3PbI3) structure -Tetragonal ,space group-I 4/mcm, space group no.-140
a=8.800 c=12.685 , please tell me the symmetry points so that i can calculate the bandstructure.

Title: Re: modelling of perovskite
Post by: Petr Khomyakov on February 5, 2017, 15:10

This kind of information can easily be found by googling it, see https://en.wikipedia.org/wiki/Brillouin_zone as well as the references therein, e.g., the following work should give you a comprehensive answer on symmetry points and lines for all the 14 Bravais lattices, including the tetragonal lattice of your interest indeed:   Setyawan, Wahyu; Curtarolo, Stefano (2010). "High-throughput electronic band structure calculations: Challenges and tools". Comp. Mat. Sci. . 49 (2): 299–312. doi:10.1016/j.commatsci.2010.05.010