hello, is there anyone who can help me in the band gap calculation.(adsbygoogle = window.adsbygoogle || []).push({});

my situation is that:

I can calculate the band gap of sigle crystalline graphene, because i know the high symmetrical pionts of the first Brillouin zone of an hexagonal crystalline(M-G-K-M).

But the problem is that:

if i want to add some defects in graphene, I need to construct the unit cell in rectangular lattice style. Therefore, I can't use the high symmetrical pionts as before. So I want to know how to choose the Kpoints in this condition.

Should I use the the high symmetrical pionts of the first Brillouin zone of the rectangular lattice? Or I can simply scan these Kpions in the kx or ky direction?

I find some paper that calculates band structure in one direction(G-X), but i don't know what's the meaning of getting the band structure in one direction. If the band gap calculated in this direction can represent the band gap of the materials?

Thanks for your attention. :tongue:

**Physics Forums - The Fusion of Science and Community**

Dismiss Notice

Join Physics Forums Today!

The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

# Band gap calculation,how to choose the Kpoints?

Loading...

Similar Threads - Band calculation choose | Date |
---|---|

A How to calculate the degeneracy of an energy band? | Jan 11, 2018 |

A About band structure calculation | Jul 28, 2016 |

How choose k-points for 5*5*4 slab for band gap calculations | Nov 13, 2015 |

DOS calculation in a photonic crystal | Feb 18, 2015 |

Spin-dependent band gap calculations | Jan 23, 2013 |

**Physics Forums - The Fusion of Science and Community**