Topics

1

General Questions and Answers / optical spectrum

« on: July 28, 2014, 12:38 »

I am trying to calculate the value of dielectric constant for black phosphorous as per the publication
However the values are not matching with that of the reported ones. (along c=12.5, along a=10.2 and along b=8.3). 
Though the dielectric constant value along c axis is more or less close to that reported in the paper the values along other two directions are far apart. Change in the the 'k grid points' and the 'bands above and below Fermi level' were done, still there was no match.
Please help.

2

General Questions and Answers / Strain after optimization

« on: March 17, 2014, 16:48 »

Sir,
When we make an interface using the interface builder a strain is applied onto one of the surfaces. After that the structure is optimized. I would like to know if there is a change in the distribution of strain and its magnitude after geometry optimisation of the structure.

3

General Questions and Answers / MoS2/Al2O3

« on: March 4, 2014, 06:42 »

Dear Sir,
I am trying to simulate band structure of monolayer MoS2 on Al2O3(cleaved along 0001). The problem is that the band structure of the system is not coming correctly. The bands are crossing the Fermi level, but we expect the system band structure to be similar to that of monolayer MoS2. However the band structure of bulk Al2O3(0001) is coming correct. Using the bulk passivated Al2O3(0001) I have created an interface with monolayer MoS2 and changed it to hexagonal super cell and then simulated this super cell to get the system band structure. Please suggest what the error can be.