QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Vishal Tiwari on January 30, 2015, 15:54

Title: Complex bandstructure of SiGe
Post by: Vishal Tiwari 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)?

Title: Re: Complex bandstructure of SiGe
Post by: zh 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/).