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Topics - skg

Pages: [1] 2
1
General Questions and Answers / Mobility calculation in ATK
« on: July 11, 2016, 11:56 »
Dear sir,
I am trying to calculate the mobility for Silicon, following the tutorial given in link:
http://docs.quantumwise.com/tutorials/mobility.html#id11

For silicon electronic band structure calculation, I am applying MGGA (since LDA or GGA underestimates the band gap) , but ATK is not allowing me to calculate the dynamical matrix elements using MGGA. Throwing an error message "Back Engine Exception : MGGACalculator does not implement this method."

Can you please tell me how to proceed on that and calculate the mobility for silicon.


2
General Questions and Answers / bandstructure of InAs slab
« on: June 3, 2015, 15:37 »
Hi,
We calculated the bandstructure of InAs slab (same as the example given on ATK tutorial). We found that the X valley is lower than the L valley, while in the bulk, it's the reverse. Existing literature (e.g. 2.6nm thick slab[1], 3nm and 5nm thick slab[2]), report using TB calculations, that the L valley is lower than the X valley, similar to the bulk case. Could you please explain this difference? Is it due to a different nomenclature used by ATK?

Best Regards,


[1] Y. Liu et al., “Band-structure effects on the performance of III-V ultrathin-body SOI MOSFETs,” IEEE Trans. Electron Devices, vol. 55, no. 5, pp. 1116–1122, 2008.
[2] Mugny, G., et al. "Band structure of III-V thin films: An atomistic study of non-parabolic effects in confinement direction,"  Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon ((EUROSOI-ULIS) 2015.

3
General Questions and Answers / dielectric constant of bulk
« on: March 23, 2015, 22:07 »
Dear Sir,
could you please tell me how to calculate dielectric constant of any bulk material.

Thanks

4
General Questions and Answers / Regarding Polarization
« on: February 15, 2015, 10:55 »
Dear Sir,
We have tried to reproduce the polarization results for BaTiO3, but not succeed. Please comment!
Thanks

Moderator edit: Fixed typo in subject

5
General Questions and Answers / blue phosphorene
« on: January 6, 2015, 10:57 »
Dear Sir,
 I have reproduced the band structure of blue phosphorene given in http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.176802 our  result is almost same However, I am trying to reproduced another paper http://arxiv.org/abs/1412.0858 in which effect of vertical electric field is shown on monolayer blue phosphorene as well as bilayer phosphorene; but i am not getting effect of vertical electric field  on monolayer. Could you please tell me whether my structure is right or not? What in your opinion might be the possible reason for the  the problem mentioned above?

6
General Questions and Answers / Res2 structure
« on: January 2, 2015, 13:15 »
HI,
 I am trying to make ReS2 structure through  crystal builder. Could you please explain how to make ReS2 structure.

7
General Questions and Answers / blue phosphorene
« on: December 23, 2014, 14:27 »
Dear Sir,
 I have reproduced the band structure of blue phosphorene given in http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.176802 our  result is almost same However, I am trying to reproduced another paper http://arxiv.org/abs/1412.0858 in which effect of vertical electric field is shown on monolayer blue phosphorene as well as bilayer phosphorene; but i am not getting effect of vertical electric field  on monolayer. Could you please tell me whether my structure is right or not? What in your opinion might be the possible reason for the  the problem mentioned above?

8
General Questions and Answers / Max interaction range
« on: December 6, 2014, 15:12 »
Dear Sir,
Could you please tell me how to fix the value of maximum interaction range.





thanks

9
General Questions and Answers / PDOS through pylab
« on: June 14, 2014, 22:08 »
Hi,
please explain how we get PDOS spectrum through pylab.






Thanks
skg

10
General Questions and Answers / Charge transfer from the charge density
« on: May 8, 2014, 12:55 »
Hi,
please explain. can we calculate charge transfer from material to adsorbed atom in atk.




thanks

11
General Questions and Answers / Restore simulation
« on: May 1, 2014, 19:36 »
Hi,
please explain, How to restore simulation if there is interruption of power or internet.





thanks
skg

12
General Questions and Answers / Normalized Transmissom Sperctrum
« on: March 24, 2014, 14:56 »
Hi,
please explain how to calculate normalized transmission spectrum.




skg

13
General Questions and Answers / zz-mos2 band structure
« on: February 21, 2014, 19:12 »
Hello Sir,
please explain,should zig-zag mos2 nanoribbon be metallic or semiconducting ? if metallic, how to simulate band structure.



regards
sanjayk

14
General Questions and Answers / armchair mos2 nanoribbon
« on: February 20, 2014, 08:14 »
hi,
please explain how to change unit cell of mos2 to build armchair mos2 nanoribbon.

15
General Questions and Answers / three treminal transistor
« on: February 13, 2014, 11:24 »
hi,
I would like to make a three terminal transistor using mono layer rather than graphene. please explain how to apply gate in two terminal device.

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