QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: beauyy on May 4, 2015, 04:29

Title: Transport behavior of perovskites
Post by: beauyy on May 4, 2015, 04:29

Dear sir,
     Is it possible for ATK 2014.2 to calculate the transport behavior of all kinds of perovskites? Is the crystal lattice of perovskites too large to model a device? If it is possible, how to simulate the different doping degree in  perovskite lattice, for example,  Sr_2.46La_0.54Fe₂O_7-d  ?

 

Title: Re: Transport behavior of perovskites
Post by: zh on May 4, 2015, 11:02

If you have sufficient computing resource and great patience, you could finish the simulations of all kinds of perovskites.  The perovsiktes is a family of compounds with rich varieties including crystal structure, components, stochemistry, conductivity and so on. The most important thing is to do something interesting.

If the crystal structure is too large, the device simulation would become quite heavy. You need huge computing resource.

The simulation of a nonstoichiometric compound is challenging.  There is no easy way to simulate the compound you mentioned.  You may simply consider some of the ordered structures to compare the total energies of them and to find out the lowest one.

Title: Re: Transport behavior of perovskites
Post by: Anders Blom on May 4, 2015, 11:30

One possibility is to use the virtual crystal approximation to get around the statistical fluctuations, and make Sr2.46La0.54 "atoms".

The VCA-DFT method will be available in ATK 2015.