QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on December 7, 2017, 08:30

Title: Nanowire, Thin film from bulk crystal
Post by: Inaoton on December 7, 2017, 08:30

Hello sir,
                  We create nanowire from bulk by converting first it to a cubic structure and build the nanowire in the preferred direction.
                  We cleave bulk crystal along the preferred direction and using interface builder we create thin film.
                  Question So the bulk crystal which has to be used initially for creating such structures, should it be structurally optimized at the first?
                 
       

Title: Re: Nanowire, Thin film from bulk crystal
Post by: Ulrik G. Vej-Hansen on December 7, 2017, 09:07

Yes, if you want the bulk equilibrium lattice constant as the starting point for the subsequent calculations, you should optimize the bulk first.