QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on October 17, 2012, 23:00

Title: Silicene construction
Post by: marmotte on October 17, 2012, 23:00

Dear QW,

How to create Silicene using the Builder ?

best

Title: Re: Silicene construction
Post by: Anders Blom on October 17, 2012, 23:13

Easiest way I found is

• Take graphene from the database
• Change atoms to Si
• Change lattice parameters to match silicene - keep fractional coordinates!
• Break the symmetry - move the atoms out of the same layer (Z-coordinate). Either take a value from literature, or shake it and then run a full DFT optimization