Messages

1

General Questions and Answers / Optical absorption

« on: May 6, 2015, 19:28 »

Is it possible to calculate optical absorption of a device using ATK?

2

General Questions and Answers / Dielectric constant of thin InN slab

« on: August 3, 2014, 12:39 »

Hello,
I was wondering if there is any sample for calcualtion of static dielectric constant of Indium Nitride (InN) [2nm ~ 4 monolayers thick].
I also never tried to calculated dielectric constant with DFT, could you let me know how much the value would be trustworthy.
Thanks

3

General Questions and Answers / Re: Electron density and wave function under applied field

« on: March 25, 2014, 20:14 »

There is no description on how to do it in the tutorial.

4

General Questions and Answers / Electron density and wave function under applied field

« on: March 25, 2014, 10:13 »

Hello,

I was trying to simulate  multiple layered structure under huge electric field ( > 1V/nm) but the mullikin population looks flat.
I had added the contacts and applied a bias.
How can I get electron density and eigen states under applied field? Is there any tutorial for that?

5

General Questions and Answers / Re: Random Alloy

« on: December 22, 2013, 03:23 »

Thanks, could you explain how?

There is an option to replace a selected atom in a crystal to any atom. If there be a way to loop over all cations and based on a random number select the cation would be Indium or Gallium (comparing random number to x), then we can create In(x)Ga(1-x)As easily.

6

General Questions and Answers / Re: Random Alloy

« on: December 21, 2013, 04:35 »

Thanks but what about totally random alloy model? I mean putting the atoms randomly in case of alloy (i.e. putting Indium or Gallium randomly in In(x)Ga(1-x)As).

7

General Questions and Answers / Random Alloy

« on: December 20, 2013, 20:05 »

Hello

I was wondering if I can create random alloys like InGaAs in ATK?

Thanks

8

General Questions and Answers / Re: Slater-Koster and Tight Binding parameters

« on: December 3, 2013, 05:31 »

Many thanks for your reply. I want to see the Slater-Koster parameters used in ATK not to fit (despite it would be nice). My problem is that when I save the python file with the "script details = show defaults" then I just see something like the following not a real parameter set for MoS2. Could you please explain how I can get the real parameter set (E_s, E_p, ...).

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = DFTBDirectory("cp2k/nonscc/")

#----------------------------------------
# Pair Potentials
#----------------------------------------
pair_potentials = DFTBDirectory("cp2k/nonscc/")

numerical_accuracy_parameters = NumericalAccuracyParameters(
    interaction_max_range=10.0*Angstrom,
    electron_temperature=300.0*Kelvin,
    reciprocal_energy_cutoff=1250.0*Hartree,
    number_of_reciprocal_points=1024,
    radial_step_size=0.01*Angstrom,
    density_cutoff=1e-06,
    k_point_sampling=(15, 15, 10),
    density_mesh_cutoff=10.0*Hartree,
    )

9

General Questions and Answers / C-V curve of a device

« on: November 30, 2013, 00:07 »

Is it possible to simulate C-V curve (capacitance versus voltage) using ATK? Or it is possible to do some post process with the simulation results to do that?

10

General Questions and Answers / Re: Slater-Koster and Tight Binding parameters

« on: November 29, 2013, 21:47 »

Maybe I can't see the SK parameters since it is DFTB parameters?! I want to see the parameters like onsite elements (i.e Es, Ep) and coupling terms (i.e Vsp_sigma).

11

General Questions and Answers / Re: Slater-Koster and Tight Binding parameters

« on: November 28, 2013, 08:58 »

I found that option and used it but there is nothing in the output log about the Tight Binding parameters (or Slater-Koster table). How I can access those parameters if they are stored somewhere?

12

General Questions and Answers / Re: Orbital resolved density of states

« on: November 28, 2013, 08:43 »

Thanks, It was my mistake that didn't try DOS analysis itself

13

General Questions and Answers / Re: Slater-Koster and Tight Binding parameters

« on: November 28, 2013, 07:32 »

Thanks, where is this option? I couldn't find it.

14

General Questions and Answers / Orbital resolved density of states

« on: November 28, 2013, 06:09 »

Is it possible to plot orbital resolved density of states (DOS). What I want is to see how each orbital contributes to DOS at different energies (it is like different DOS figures for different orbitals/atoms). I tried Molecular Energy Spectrum analysis but it just showed some eigen energies not DOS due to different orbitals.

15

General Questions and Answers / Slater-Koster and Tight Binding parameters

« on: November 28, 2013, 01:51 »

Is it possible to extract the Slater-Koster Tight Binding (TB) parameters for a material using ATK. For example I was wondering if I can obtain tight binding parameters for MoS2 (mono layer and multi layer). Is it possible? Are you using semi empirical TB in case of Slater-koster calculator?