Messages

1

General Questions and Answers / Re: Atomic positions of strained Si lattice by adding Ge

« on: July 5, 2016, 11:26 »

As i am replacing some Si atoms with Ge, this will introduce strain in the lattice and lead to atomic displacements of the original lattice positions. So, i need to extract the new atomic positions and the atomic displacements because of strain.

2

General Questions and Answers / Atomic positions of strained Si lattice by adding Ge

« on: July 4, 2016, 23:46 »

Hi,

I am defining a bulk Si lattice and then I extract the atomic positions of Si lattice. After adding a fixed fraction of Ge into it, how can i get/extract new atomic positions of the strained lattice?

3

General Questions and Answers / Atomic positions of strained SiGe bulk lattice

« on: March 22, 2016, 22:53 »

Hi,

I am trying to simulate a strained SiGe bulk lattice by defining a strain tensor matrix. How can I get/extract the  new atomic positions of the strained lattice?

4

General Questions and Answers / 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)?