Topics

1

General Questions and Answers / Neutron Scattering Structure Factor analyses

« on: July 23, 2015, 06:57 »

Dear QW guys,

Is there a way to find out the structure factor of a optimized supercell? I see this is included in the web page.
However, I could not get this in version 2014.1

Thanks

2

General Questions and Answers / Bader charges computations

« on: July 17, 2015, 07:49 »

Dear Quantumwise,

I see that in the feature list at
http://quantumwise.com/products/features
there is an option to analyze the charge transfer procedure through Bader's method.  We are using currently 2014.1 version. Is it included as "charge" in FHI-AIMS of this version or should I download the 2015 version?

3

General Questions and Answers / Electron localization function: Merging with atom locations

« on: July 15, 2015, 07:18 »

Dear Sir,

We have generated an ELF with two interface planes normal to the transport direction, fully optimized. However, we want to merge the EFL with the atomic locations along the C-axis so that a more clear view an be obtained. How should one do this?
The attached file shows an example of what I want.

Regards,
Sitangshu

4

General Questions and Answers / velocity overshoot script

« on: June 30, 2015, 06:56 »

Dear Sir,

Is there any script that may help us study velocity overshoot with channel length or electric field in FETs?

Thanks
Sitangshu

5

General Questions and Answers / Fermi level pinning in thin layer oxide-semiconductor interface

« on: June 26, 2015, 07:21 »

Dear Sir,

Is there an option to study the Fermi level pinning between a thin layer oxide-semiconductor bulk interface in quantumwise? I do understand that one has to optimize the geometry, annealing process, etc. to come down to the max. forces.  Assuming, this has been done, what could be the next step in quantumwise in order to study the neutral level (below which all staes are donor type and above which all states are acceptor type (deep donors and deep acceptors) in the band gap). The reason for this is if you know this neutral level, then there is a way to find the interface surafce state density Dit.

Thanks.
Sitangshu

6

General Questions and Answers / phase transition in complex oxides

« on: October 18, 2013, 04:05 »

Hi,

I was wondering if VNL can calculate the phase transition studies in complex oxides?

Regards,
Sitangshu

7

General Questions and Answers / valance band parameter for silicon nanowire

« on: July 11, 2013, 09:51 »

Hi,

Can anyone tell me what could be the value of the parameters L, M and N (used in Luttinger parameters of valance band dispersion relation of bulk silicon) for describing the valance band dispersion relation for silicon nanowire.

The values for the bulk case are -6.53, -4.64 and -8.75 respectively in the units of hc^2/(2m0), where hc is the Planck's constant divided by 2*pi and m0 is the electron rest mass.

Thanks in advance.
Sitangshu

8

General Questions and Answers / Graphene Sheet Carrier Degeneracy

« on: February 26, 2013, 06:10 »

Hi,

Can we call a single layer graphene sheet with electron density as high as 10^16 m^-2 at 300 K as a degenerate one?. The intrinsic carrier concentration at 300 K is about 9 X 10^14 m^-2.

Thanks!

9

General Questions and Answers / Volume of a graphene sheet

« on: February 15, 2013, 08:37 »

Hi,

      Can you let me know how to calculate the volume of a single layer graphene sheet with 3 um and 2 um as length and breadth?


Thanks is advance!

10

General Questions and Answers / Phonons in ATK

« on: September 7, 2012, 12:57 »

Hi,

Does the current version of ATK includes the phonon transport also?

Thanks in advance.

11

General Questions and Answers / SnO2 structure

« on: April 29, 2012, 16:23 »

Hi,

   Can you please provide a [100] Sn nanowire with oxygen passivation?

Regards,

Sitangshu

12

General Questions and Answers / how to make an AlGaAs/GaAs/AlGaAs structure in ATK?

« on: January 17, 2012, 19:41 »

Hi,

how can I make an AlGaAs/GaAs/AlGaAs structure in ATK?

Thanks

Sitangshu

13

General Questions and Answers / Hydrogen passivation

« on: January 10, 2012, 15:20 »

Hi,

      Thanks for your reply..... Can you provide me a script that will be universal to make a hydrogen passivation for nanowires of any element or compound?. For eg, if i want to make Si nanowire, i will put Si-H bond length to be 1.52nm. If i want to make Ge nanowire or InSb nanowire, I shall put Ge-H and InSb-H bond length to be some other values... etc., like that..........

      In case, if you feel it gonna take more time to develop this script, can you please let me have H passivated Ge and InSb scripts?

Thanks in advance

Sitangshu

     

14

General Questions and Answers / Half Heuslers

« on: January 10, 2012, 06:26 »

Hi,

    I am trying to build a Half Heusler PbAuY nanowire laong [100] direction. But , I am not sure if this would require a hydrogen passivation. I would be grateful if you send me the scripts at your earliest for the Half Heuslers listed in the database. 

Thanks in advance

Sitangshu

15

General Questions and Answers / How to make PIN transistor

« on: July 26, 2011, 09:16 »

Hi,

     I want to make a silicon nanowire P+I N tunnel FET. The transport is along [100] direction. The problem is what should be the process of making a P+ (highly doped) in a Silicon using element like Boron and what should be the process of making a N-type doped using Arsenic on the other side.  I want a gate length of 30 nm with cross sectional area of 2X2 nm^2. Please also let me know the process of adding the metallic gate and the two metallic electrodes.

     I would be extremely grateful for your reply.

Thanks.