QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: arpit on February 28, 2011, 11:13

Title: Elatic constant
Post by: arpit on February 28, 2011, 11:13

Dear sir,
Can we calculate the elastic constant using ATK-10.8.

Title: Re: Elatic constant
Post by: zh on February 28, 2011, 11:23

The elastic constant of a crystal can be calculated the derivative of the energy as a function of lattice strain. There are too many applications of such procedure to calculate the elastic constant, e.g., Solid State Communications, 143,425, (2007).  The same procedure can be applied in ATK-10.8 to calculate the elastic constant.

Title: Re: Elatic constant
Post by: arpit on March 1, 2011, 10:01

thank you sir :)

Title: Re: Elatic constant
Post by: arpit on March 3, 2011, 10:40

sorry sir
i don't find any useful data or information in the paper suggested by you.
if you have any other information then please inform me.

Title: Re: Elatic constant
Post by: Anders Blom on March 3, 2011, 11:06

Googling "calculate elastic constant dft" gives a lot of information.
See e.g. PRB 81, 104106 (2010)