Messages

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 / Re: Bader charges computations

« on: July 20, 2015, 15:45 »

Dear Jess,

Thanks for your reply. Incidentally, we are studying the interface of semiconductor/insulator/amorphous metal oxide. It seems the DFT procedure is working well for charge distribution analyses.

3

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?

4

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

« on: July 15, 2015, 08:58 »

Thanks!!

5

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

6

General Questions and Answers / Re: velocity overshoot script

« on: July 1, 2015, 20:35 »

Any solution to this?

7

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

8

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

« on: June 27, 2015, 09:17 »

Can you mention me the paper title where you have published this. We need to follow the procedure to get this picture. This is exactly what we need ... Currently, we are optimizing the geometry.

Thanks..

9

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

10

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

11

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

12

General Questions and Answers / Re: Graphene Sheet Carrier Degeneracy

« on: February 26, 2013, 10:33 »

The Fermi energy is about 50 meV, while KbT = 26 meV. Does this mean that the SLG system is degenerate?

Thanks!

13

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!

14

General Questions and Answers / Re: Volume of a graphene sheet

« on: February 15, 2013, 11:25 »

To get heat capacity (Unit: J/K) one has to multiply the specific heat (Unit: J/Kg/K) by mass of the substance. What could be the mass of a 3 um X 2 um SLG sheet?

Regards.

15

General Questions and Answers / Re: Volume of a graphene sheet

« on: February 15, 2013, 10:41 »

Dear Dr. Blom,

                  I understand. In such case how to find heat capacity (units: J/K) of an SLG sheet knowing that specific heat (Unit: J/Kg-K) is known? (The specific heat of an SLG sheet is about 225 J/Kg-K at 300 K).