31
General Questions and Answers / Nanorods
« on: February 14, 2013, 09:51 »
Hi all,
Is is possible to make nanorods with ATK ?
Best
Is is possible to make nanorods with ATK ?
Best
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32
General Questions and Answers / metal-organic interface
« on: February 13, 2013, 07:30 »
Dear ATK,
could you send some examples on how to build metal-organic interface ?
Thank you
could you send some examples on how to build metal-organic interface ?
Thank you
33
Gallery / Re: Local density of states for a metal-organic interface
« on: February 10, 2013, 12:10 »
Dear Kurt, Is it possible to have an iron instead of metal ? I'm looking for understanding the magnetic-organic interface for spintronic application.
34
General Questions and Answers / Re: help for thermoelectric prop.
« on: November 8, 2012, 12:18 »
Ok for this.
I have one more question. If I want to get the thermoelectric prop. versus temperature. I need to perform DFT calculation for the needed temperature and then run the thermoelectric prop. script for each temperature ?
Best
I have one more question. If I want to get the thermoelectric prop. versus temperature. I need to perform DFT calculation for the needed temperature and then run the thermoelectric prop. script for each temperature ?
Best
35
General Questions and Answers / Re: help for thermoelectric prop.
« on: November 8, 2012, 09:48 »
Hi Anders, thank you for your reply.
Is this rule available for bulk in general ? even they have their cell oriented in C ?
Is this rule available for bulk in general ? even they have their cell oriented in C ?
36
General Questions and Answers / help for thermoelectric prop.
« on: November 7, 2012, 13:41 »
Dear ATK team,
Could you please help me in the calculation of the thermolectric prop. of the attached bulk material. I'm wondering if I need to swaps its axis. I taught that I have to calculate the transmission spectrum but with the present structure, I can't select the "transmission spectrum" in the Analysis section.
Thank you in advance for your help,
Could you please help me in the calculation of the thermolectric prop. of the attached bulk material. I'm wondering if I need to swaps its axis. I taught that I have to calculate the transmission spectrum but with the present structure, I can't select the "transmission spectrum" in the Analysis section.
Thank you in advance for your help,
37
General Questions and Answers / difference between Nanoribbon and sheet
« on: October 26, 2012, 23:05 »
Dear all,
It may be considered as stupid question
, but for me is fundamental. What is the difference between Nanoribbon and sheet in case of graphene or BN ?
best regards,
It may be considered as stupid question
, but for me is fundamental. What is the difference between Nanoribbon and sheet in case of graphene or BN ?best regards,
38
Installation and License Questions / Re: about ATK 12.8 - second beta-version
« on: October 26, 2012, 11:11 »
Dear Anders,
Is it possible to have thermoelectric properties calculation script/plugin included ? spin-orbit coupling is also necessary.
Best regards,
Is it possible to have thermoelectric properties calculation script/plugin included ? spin-orbit coupling is also necessary.
Best regards,
39
Installation and License Questions / about ATK 12.8 - second beta-version
« on: October 25, 2012, 22:35 »
Dear ATK team,
I need some features as described in the ATK 12.8 - second beta-version. Is this version final ? or a new version will come later ? Why it is 12.8 ?, the version of 3rd July is 12.2.2.
Best regards,
I need some features as described in the ATK 12.8 - second beta-version. Is this version final ? or a new version will come later ? Why it is 12.8 ?, the version of 3rd July is 12.2.2.
Best regards,
40
General Questions and Answers / Silicene construction
« on: October 17, 2012, 23:00 »
Dear QW,
How to create Silicene using the Builder ?
best
How to create Silicene using the Builder ?
best
41
General Questions and Answers / number of atoms
« on: October 16, 2012, 09:26 »
Dear all,
is there any special tool to count the number of atoms, when we are building a systems such as nanopartciles or nanowires ?
best
is there any special tool to count the number of atoms, when we are building a systems such as nanopartciles or nanowires ?
best
42
General Questions and Answers / amorphous porous Silicon
« on: October 9, 2012, 23:08 »
Dear all,
Is it possible to construct a unit cell of an amorphous porous Silicon using ATK ?
I will appreciate suuggestions/help
Best regards,
Is it possible to construct a unit cell of an amorphous porous Silicon using ATK ?
I will appreciate suuggestions/help
Best regards,
43
Scripts, Tutorials and Applications / Re: elastic constants
« on: October 2, 2012, 19:51 »
I think it should be easy to have a special option in ATK devoted for elastic constants in such manner of other codes with graphical interfaces : VASP@medea, CASTEP@accelerys...
44
Scripts, Tutorials and Applications / thermoelectric prop. for Bulk properties
« on: October 2, 2012, 19:50 »
Dear ATK team,
I'd like to be sure that with ATK, we can calculate the thermoelectric properties : Seebeck coefficient, the thermal conductance, and then ZT etc.... Following your advice, I have to follow the steps of http://quantumwise.com/publications/tutorials/mini-tutorials/167 in order to get the transmission then calculate the thermoelectric properties using the script. I'd like to know if I have to follow all the steps, such as :
1. Remove one layer, leaving only 3 atoms in the unit cell.
2. Then perform the same transformation to the orthorhombic structure as for graphene above.
3. As an additional step, open Coordinate Tools>Center and center the atoms in all directions.
My system is somehow lamellar ( layers of atomes) but in Bulk. are these steps mandatory ?
I will appreciate much your help
Best
I'd like to be sure that with ATK, we can calculate the thermoelectric properties : Seebeck coefficient, the thermal conductance, and then ZT etc.... Following your advice, I have to follow the steps of http://quantumwise.com/publications/tutorials/mini-tutorials/167 in order to get the transmission then calculate the thermoelectric properties using the script. I'd like to know if I have to follow all the steps, such as :
1. Remove one layer, leaving only 3 atoms in the unit cell.
2. Then perform the same transformation to the orthorhombic structure as for graphene above.
3. As an additional step, open Coordinate Tools>Center and center the atoms in all directions.
My system is somehow lamellar ( layers of atomes) but in Bulk. are these steps mandatory ?
I will appreciate much your help
Best
45
General Questions and Answers / construction of thin film
« on: October 1, 2012, 12:10 »
Dear ATK members,
Could you please provide us how to construct thin film structure using the Builder ?
Thank you
Could you please provide us how to construct thin film structure using the Builder ?
Thank you