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Scripts, Tutorials and Applications / Capped carbon nanotubes
« on: February 19, 2014, 11:39 »
Here are some capped carbon nanotubes:
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Scripts, Tutorials and Applications / Script for k-dependent bulk dos
« on: December 6, 2013, 14:40 »
The attached script can calculate the k-dependent DOS of a bulk system.
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Scripts, Tutorials and Applications / script for showing k-dependent complex band decay
« on: September 10, 2013, 23:29 »
Below is a script which calculates the minimum decay of the complex bands in the brillouin zone. If there are real bands, the decay is zero,
have fun
have fun
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Gallery / Non collinear spin
« on: March 13, 2013, 09:54 »
The figure shows the local spin direction in a 2-probe non-collinear calculation.
The system is a 2D Iron layer, periodic in y direction, and modelling transport along z.
Left electrode: spin direction y, Right electrode: spin direction –y
This feature and many others will be available in ATK13.8, we project to sent out a beta release in august 2013
The system is a 2D Iron layer, periodic in y direction, and modelling transport along z.
Left electrode: spin direction y, Right electrode: spin direction –y
This feature and many others will be available in ATK13.8, we project to sent out a beta release in august 2013
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Gallery / Local density of states for a metal-organic interface
« on: February 1, 2013, 13:23 »
I am currently studying a metal-organic interface between Au(111) and a pentacene crystal. The plots below show the electronic structure at the interface. The LDOS shows the DOS as function of z in the energy range [-2,2] eV. You can clearly see the 5 gold layers, and the 4 molecular states of the pentacene layers. Note the band bending in the pentacene crystal.
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Gallery / Your Valentines molecule
« on: July 9, 2012, 07:53 »
I wanted to see if I could build a heart molecule with the new builder. It was not so difficult,
build a capped nanotube, cut it, mirror it, and put the two together.
The molecule is stable, and you can perform MD simulations with the molecule above 1200 K, without collapsing the molecule
build a capped nanotube, cut it, mirror it, and put the two together.
The molecule is stable, and you can perform MD simulations with the molecule above 1200 K, without collapsing the molecule
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Plugin Development / Quantum espresso import/export plugin
« on: June 11, 2012, 23:20 »
There is now a new plugin which can import and export the geometry from PWSCF.
The plugin is installed by opening the addon manager (via help menu in VNL) and install the plugin called espresso filters.
You can now import/export pwscf geometries in the new builder.
Please post if you find any problems/structures that are not imported/exported correctly
The plugin is installed by opening the addon manager (via help menu in VNL) and install the plugin called espresso filters.
You can now import/export pwscf geometries in the new builder.
Please post if you find any problems/structures that are not imported/exported correctly
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Gallery / new painting at QuantumWise
« on: November 16, 2011, 11:24 »
If you visit Copenhagen, we would like to invite you to our office at Lersø Parkalle 107, to obtain feedback on our products and suggestion for new features.
You may see our new 2m x 1.5m painting, by artist Laura Stokbro.
You may see our new 2m x 1.5m painting, by artist Laura Stokbro.
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Gallery / Energy dependent LDOS for a benzene device
« on: August 8, 2011, 21:16 »
The attached figure shows the LDOS along z (averaged over x and y), for DTB coupled with gold electrodes. Note how the high density of states coincides with the resonances in the transmission spectrum. I also attach the scripts used for generating the figure.
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Scripts, Tutorials and Applications / new nanowire custom builder
« on: June 1, 2011, 18:33 »
We have discovered that The custom nanowire builder in atk11.3 and earlier versions calculates an incorrect lattice constant in the wire direction.
The attached custom builder script will setup the nanowire correctly. Each time you want to use it you must drop the script on the custom builder.
In the next version of ATK this problem will be corrected.
The attached custom builder script will setup the nanowire correctly. Each time you want to use it you must drop the script on the custom builder.
In the next version of ATK this problem will be corrected.
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Scripts, Tutorials and Applications / script for calculating Seebeck coeffient, thermal conductance, and ZT
« on: March 10, 2011, 10:51 »
Please find a script for calculating moments of the transmission spectrum, from which the following transport coefficients can be obtained:
Seebeck coeffient, thermal conductance, conductance, Peltier coefficient and ZT
It is based on PRB 73, 085406 (2006)
Output for Li-H2-Li system:
Conductance = 5.42244762598e-05 S = 0.699842983718 G0
Peltier Coefficient = -1.52243834955e-05 eV/e
Seebeck Coefficient = -5.07479449851e-08 V/K = -0.000588904769171 kb/e
Thermal Conductance = 3.89878290707e-10 J/s/K
ZT = 1.0745447041e-07
Seebeck coeffient, thermal conductance, conductance, Peltier coefficient and ZT
It is based on PRB 73, 085406 (2006)
Output for Li-H2-Li system:
Conductance = 5.42244762598e-05 S = 0.699842983718 G0
Peltier Coefficient = -1.52243834955e-05 eV/e
Seebeck Coefficient = -5.07479449851e-08 V/K = -0.000588904769171 kb/e
Thermal Conductance = 3.89878290707e-10 J/s/K
ZT = 1.0745447041e-07
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Scripts, Tutorials and Applications / custom analyzer script for calculating the band gap of a band structure
« on: December 22, 2010, 14:12 »
I attach a custom analyzer for calculating the band gap of a band structure
Drop the script bandstructure_analyzer.py on the custom analyzer tool
You can generate some data with the file graphene.py
drop the file graphene.nc in the drop zone and get the attached plot,
Have fun,
Drop the script bandstructure_analyzer.py on the custom analyzer tool
You can generate some data with the file graphene.py
drop the file graphene.nc in the drop zone and get the attached plot,
Have fun,
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General Questions and Answers / script for making equivalent bulk from two-probe
« on: December 10, 2008, 12:33 »
Can anybody help me with a script that converts a two-probe system into equivalent bulk?
Kurt
Kurt
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