- #1
leoant
- 35
- 0
Dear all:
I've been tortrued by this problem for a long time, please help me as possible as you can.
1. I want to know, after one get a dispersion picture of E(k), how to judge one of those curves stems from, say, px/py/pz sigma/pi (bond?)? That is to say, how to judge the curve's charater, which is very important in electronic structure analysis.
2. How to perform symmetry ananlysis in dispersion curves of E(k) and omega(k)-phonon dispersion relation? For phonon dispersion, how to judge their mode, for instance, A1g, E2g?
please refer me to some books or papers or links. Thank you in advance.
Bests
I've been tortrued by this problem for a long time, please help me as possible as you can.
1. I want to know, after one get a dispersion picture of E(k), how to judge one of those curves stems from, say, px/py/pz sigma/pi (bond?)? That is to say, how to judge the curve's charater, which is very important in electronic structure analysis.
2. How to perform symmetry ananlysis in dispersion curves of E(k) and omega(k)-phonon dispersion relation? For phonon dispersion, how to judge their mode, for instance, A1g, E2g?
please refer me to some books or papers or links. Thank you in advance.
Bests