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Messages - ams_nanolab

Pages: 1 ... 24 25 [26]
376
General Questions and Answers / Re: ATK-SE: Slater-Koster Hamiltonian
« on: October 2, 2012, 07:48 »
Dear Sir,

Another thing that I was wondering... since we're calculating E-k relation in the G, M, K, G path, so the system hamiltonian I'm getting at the output using the HS.py script must be the system Hamiltonian at the final Gamma point ?

So in similar way if I calculate in the G, M, K direction then the final H matrix will give the value of the system H at K point ?

Kindly clarify... :)

377
General Questions and Answers / Re: ATK-SE: Slater-Koster Hamiltonian
« on: September 28, 2012, 13:08 »
Thanks :)

378
Future Releases / Plugin for SIESTA
« on: September 28, 2012, 08:41 »
Kindly add a plugin in ATK 12.2 to convert the .py scripts suitable for running in other environments say an equivalent .fdf file for SIESTA :)

379
General Questions and Answers / Re: ATK-SE: Slater-Koster Hamiltonian
« on: September 28, 2012, 07:56 »
Thanks for the answer ........ :)

But say for instance I'm running ATK-SE:Slater-Koster for MoS2 using the (default) CP2K basis.

Then the matrices are 17x17 right?

I don't know what orbitals cp2k uses... could you help on that?

380
General Questions and Answers / Re: ATK-SE: Slater-Koster Hamiltonian
« on: September 25, 2012, 07:01 »
Dear Sir,

I obtained the Hamiltonian from ATK using the code HS.py given in http://quantumwise.com/forum/index.php?topic=1548.0 but could you kindly tell us what basis is being used in the Hamiltonian for MoS2 (spd , spds* etc).

I am getting two 17x17 matrices but a little bit confused regarding the elements, as to what basis and what direction cosines they are associated with.

Please help regarding this.

381
General Questions and Answers / Re: 2-D channel material mosfet
« on: September 21, 2012, 09:32 »
Sorry but the video is only about making MoS2 nanotube nothing about MOSFET  ??? , Are there any tutorials on how to make MoS2 MOSGET or even graphene FET (without using the custom builder function)?

The tutorials for graphene FET are all based on custom builder  ::)  but i'd rather want to learn building MoS2 or other FETs from the scratch since there are no "Custom Builder" functions for materials other than graphene.
 :o

382
Future Releases / some advanced options in plot
« on: September 18, 2012, 15:42 »
do add some advanced options in the plot output interface, more freedom regarding the colour, line intensity, axes type(linear, log etc.) fonts etc.

383
General Questions and Answers / 2-D channel material mosfet
« on: September 18, 2012, 15:38 »
Hi,

I'm looking to study some 2-D channel material (other than graphene) MOSFETs in ATK, where could I find tutorials etc. for simulating such a device with ATK ???

384
General Questions and Answers / Re: atk tehcnical
« on: September 18, 2012, 15:27 »
Try reading

materials science & engineering -william d callister

concepts of modern physics - arthur beiser

solid state physics-Leonid V. Azaroff (a very good book for newbies)

as u will be doing mostly study on nanomaterials i assume, this will give u a primer

u will find these books in any good institute library

then move to higher level solid state physics books  :)



385
General Questions and Answers / Re: K point setting in band structure calculation
« on: September 18, 2012, 15:20 »
Usually symmetry point routes can be found built in in the BandStructure Analysis tool depending on the material of choice (lattice type) just have to input the points e.g. G, M, K, G in the box "brillouin zone route" to get the desired symmetry points path in the E-k relation.

see

http://www.quantumwise.com/publications/tutorials/mini-tutorials/167-transmission-spectrum-of-perfect-sheets-of-graphene-and-mos2

for help

 :)

386
General Questions and Answers / Re: Extraction of Tight Binding hamiltonian from ATK ???
« on: September 11, 2012, 07:26 »
I want to get the elements of the TB Hamiltonian that ATK uses, with it I am looking to do NEGF calculations. How to save the Hamiltonian matrix from ATK???

387
General Questions and Answers / Monolayers of Si
« on: July 23, 2012, 11:47 »
With ATK how should I study a monolayer of Silicon <111> , can anybody help me with the drawing ?

388
General Questions and Answers / Extraction of Tight Binding hamiltonian from ATK ???
« on: July 23, 2012, 08:31 »
How can I see the tight binding Hamiltonian elements for a particular system (say Bi2Te3 quintuple or MoS2 monolayer) from ATK??  ???

389
General Questions and Answers / Slater-Koster MoS2
« on: July 4, 2012, 10:31 »
Is it possible to find out the Slater-Koster matrix elements for monolayer MoS2 from ATK? I have read in some references that the matrix elements for such a system can be extracted from VASP or SIESTA, can we do something like that from ATK? ???  ???

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