Messages

946

General Questions and Answers / Re: getting text data from graph

« on: September 20, 2017, 10:07 »

Then you can print the data to a text file through the python script, see the manual on IETS and usage examples at https://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html.

947

General Questions and Answers / Re: Spectra current

« on: September 20, 2017, 09:52 »

Take a look at the 'Spectral current' section in the following tutorial: https://docs.quantumwise.com/casestudies/ag_si_interface/ag_si_interface.html.

948

General Questions and Answers / Re: Phase Transition Pressure

« on: September 20, 2017, 09:42 »

I think you may consider looking up the literature to get a solid background on this issue; as a starting point you may take a look at the paper posted at http://pubs.rsc.org/en/content/articlehtml/2012/cp/c2cp41495c.

949

General Questions and Answers / Re: Can ATK simulate superconductivity?

« on: September 13, 2017, 14:29 »

ATK is able to account for the effect of thermal disorder on materials or device structure, using either molecular dynamics or special thermal displacement approach. But it is not able to account for superconductivity. One may perhaps consider extracting some physical parameters that might then be plug into some empirical model of superconductivity.   I would guess the same applies to the other codes mentioned.

950

General Questions and Answers / Re: How does ATK obtain charge distribution on individual atom in *.out file?

« on: September 11, 2017, 10:02 »

It is correct, this distribution corresponds to the Mulliken population for individual atoms. You can certainly use it for calculating the total magnetic moment. You may also directly calculate the Mulliken population as an analysis object, and compute the magnetic moment as described in the following forum post https://quantumwise.com/forum/index.php?topic=3152.msg14487#msg14487.

951

General Questions and Answers / Re: armchair mos2 nanoribbon

« on: September 7, 2017, 21:36 »

You do not need InSe to build a MoS2 nanoribbon, as you may use a nanoribbon plugin for that, see https://docs.quantumwise.com/tutorials/vnl_graphene_transistor/vnl_graphene_transistor.html#vnl-graphene-transistor-small.

952

General Questions and Answers / Re: 2-Dimensional hetrostructure

« on: September 4, 2017, 13:53 »

This can be done with Cleave + Interface plugins in the Builder, as described, e.g., in the following tutorial  https://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html.  Note that this works for both 2D and 3D material structures.

953

General Questions and Answers / Re: How to obtain the different components of DOS

« on: September 4, 2017, 11:32 »

Yes, it does. You may use 'Projected Density of States' analysis object in the VNL for doing that, see also more details in the manual https://docs.quantumwise.com/manuals/Types/ProjectedDensityOfStates/ProjectedDensityOfStates.html. I note that in the ATK-2017 there exists an analysis object called 'Flat Band structure' that allows for visualization of the orbital-resolved band structure, see https://docs.quantumwise.com/manuals/Types/FatBandstructure/FatBandstructure.html.

954

General Questions and Answers / Re: interlayer distance

« on: September 3, 2017, 21:34 »

Then you may want going through this tutorial about finding a separation distance between two graphene monolayers https://docs.quantumwise.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html.

955

General Questions and Answers / Re: about calculating strain at the interface

« on: September 1, 2017, 10:27 »

You can choose to strain MoS2 or Au surface structures, or both equally.

Regarding 0.84% vs 9.7 % of strain, as far as I can see the problem is that you have selected a larger supercell (which is not the one corresponding to the original 4x4 in-plane unit cell) in the Interface Builder, as there are many possible ways of building the MoS2(0001)|Au(111) interface structure.  When choosing the 4x4 cell, I get strain of 9.35 %, in good agreement with your estimate. I have also found a structure with strain of 0.84%, but it does not correspond to the originally-built 4x4 cell.

956

General Questions and Answers / Re: getting text data from graph

« on: August 28, 2017, 19:46 »

Try right-clicking the graph, and then use the export option to save the data in a text file in the xy-format.

957

General Questions and Answers / Re: What do we get with MolecularEnergySpectrum for a two-probe system?

« on: August 28, 2017, 10:06 »

As suggested by this tutorial https://docs.quantumwise.com/tutorials/molecular_device/molecular_device.html#stokbro2003151: "The MPSH states are obtained by diagonalizing the molecular part of the full self-consistent Hamiltonian [STB+03]", see the actual images of these states, as well as the reference [STB+03] in that tutorial.

958

General Questions and Answers / Re: Bi layer of MoS2

« on: August 28, 2017, 09:28 »

You can do it in the same way as for a bilayer graphene, see https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html. For your information, we have a comprehensive documentation (https://docs.quantumwise.com) on the VNL-ATK with a possibility of doing a search throughout the docs using keywords.

959

General Questions and Answers / Re: Monte Carlo

« on: August 28, 2017, 00:48 »

No.

960

General Questions and Answers / Re: Band structure of Bulk MoS2 (10 Layers)

« on: August 28, 2017, 00:47 »

You can find the structure in the VNL database in the Builder.