Messages

1

General Questions and Answers / License error

« on: December 6, 2014, 14:08 »

Sir,
I am simulating CNT with Stone Wales defect (pfa script and log file). I am getting a license errror. why it is happening so, when we have the license.

2

General Questions and Answers / Re: bandgap

« on: December 4, 2014, 10:49 »

please upload your result obtained and str made. please tell how you are doing.

3

General Questions and Answers / Interface of two cell with different cell sizes

« on: November 27, 2014, 03:01 »

I want to interface two cell with different cell sizes. Lets consider the cell sizes be 5.43 x 5.43 x 5.43 Å3, and  3.84 x 5.43 x 3.84 Å3 ( as given in tutorial : http://www.quantumwise.com/publications/tutorials/item/834-calculating-interfacial-thermal-conductance-using-molecular-dynamics ) how do I know the repetition parameter which makes them of equal cell size.
Thank you

4

General Questions and Answers / strain in graphene

« on: October 9, 2014, 18:01 »

I've applied uniaxial strain(20%) in 2-d graphene and i'm getting a bandstructure (file attached) I'm not sure if the result is correct or not.

If my result is correct then, please tell me why I am getting a w shape at K-point near fermi level.

5

General Questions and Answers / Re: wrapping around CNT

« on: September 22, 2014, 10:26 »

This is because of graphics card only. I tried this and it is working fine. i am using 13.8.2

6

General Questions and Answers / uniaxial/biaxial strain in graphene

« on: September 1, 2014, 11:30 »

How can I apply uniaxial/biaxial strain in grahene ?

7

General Questions and Answers / how to make Polycrystal

« on: September 1, 2014, 08:05 »

Sir,
how to make a polycrystal in quantumwise. I am using quantumwise 13.8.2 version. I followed this tutorial (http://www.quantumwise.com/component/content/article/252) but could not get "Builders>Polycrystal (Voronoi)" in my quantumwise.

8

General Questions and Answers / Re: superlattice composed of graphene and MoS2

« on: August 1, 2014, 07:13 »

Sir,

After interfacing the two hexagonal lattices and setting the matching parameter for minimum strain. The complete structure becomes unit cell. Setting it again for hexagonal lattice from BULK TOOLS--->LATTICE PARAMETER some part of the structure goes outside the box. is it okay ? can i proceed further for simulation? or I need to do something to bring the full structure inside the box.

please find the attached image file.
Thank you

9

General Questions and Answers / superlattice composed of graphene and MoS2

« on: July 25, 2014, 14:27 »

Respected sir,
While calculating bandstructure of graphene I am getting good result when following process is being followed :
Builder---> Add ---> database ---> graphene

but when i am adding more atoms to the graphene by using Bulk Tools ---> Supercell 4x4 or by using Bulk Tools ---> Repeat I am getting bad result (Straight Lines). can anyone please explain me what wrong I am doing?

I've tried DFT, and Extended Huckel; Exchange Correlation-- LDA and GGA

I want to simulate superlattice composed of graphene and monolayer MoS2

Reference: Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
X. D. Li, S. Yu, S. Q. Wu, Y. H. Wen, S. Zhou, and Z. Z. Zhu
The Journal of Physical Chemistry C, 2013, 117, 15347 - 15353

10

General Questions and Answers / Making interface of Si-Al2O3

« on: July 12, 2014, 07:16 »

Sir,
I have studied the tutorial "Building a Si-Si3N4 interface" and accordingly I am trying to build Si-Al2O3 interface. I have downloaded the cif file (please find the enclosure), but there is some errror in cif file. The builder could not open that file it says, "Error importing from the file :" (screen shot attached)

11

General Questions and Answers / Calculation of group velocity v_LA and v_TA from phonon band structure

« on: June 19, 2014, 09:33 »

How can we calculate group velocity for LA (Longitudianl Acoustic) and TA (Transverse Acoustic) branches from phonon band structure?