QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: baizq on December 15, 2011, 10:14

Title: PDOS and TDOS
Post by: baizq on December 15, 2011, 10:14

Dear all,

We have noticed that the current version of ATK can calculate PDOS and project the density to s, p, d or f orbitals of certain atom. The question is whether it is possible for us to make an even finer investigation by analyzing the projection on s, px, py, pz, dxy, dyz, dzx, dx^2 and dz^2 orbitals?

Another question is whether it is possible to calculate the tunneling DOS for a Fe-MgO-Fe like MTJ system using ATK.

Thanks,
baizq

Title: Re: PDOS and TDOS
Post by: Anders Blom on December 15, 2011, 18:13

At the moment it's not possible to do sub-shell projections, but we will make a note of it as an idea for future development.

The TDOS is what we call the DeviceDensityOfStates, if I understand it correctly.