Author Topic: Complex bandstructure of SiGe  (Read 2633 times)

0 Members and 1 Guest are viewing this topic.

Offline Vishal Tiwari

  • New QuantumATK user
  • *
  • Posts: 4
  • Country: in
  • Reputation: 0
    • View Profile
Complex bandstructure of SiGe
« on: January 30, 2015, 15:54 »
I would like to plot complex bandstructure of SiGe for different Ge content. However, I don't see SiGe in the material database. Can we define this material. How?

Also,how can I define more recent basis sets such as Klimeck et. al., instead of the current ones (Bassis, Vogl)?

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Complex bandstructure of SiGe
« Reply #1 on: February 3, 2015, 01:46 »
For your first question, you needs simulate the structure of SiGe alloy by yourself,  because the structure of SiGe alloy isn't well defined. For example, randomly replace some of Si atoms in the silicon structure by the Ge atoms, or more complicated process is to use the cluster expansion method (as implemented in the ATAT package: http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/).