Shashi Bhusan

4 Questions 6 Answers 0 Followers

Questions related from Shashi Bhusan

Do I need to maintain the area same while applying uniaxial strain on graphene ? Is it necessary to keep the Poisson ratio same in strained lattice?

Dear All, I need some clarifications regarding strain application in graphene. While applying uniaxial strain, do I need to maintain area same ? Also, is it necessary to take into account...

07 July 2018 3,267 3 View

How the charge polarity of a H2O molecule changes with its bond strength (or with bond length) ?

Lets suppose O atom has charge -a and H atom +a charge. How the charge will differ on each individual atom if the bond strength ( bond length ) decreases or increases.

11 November 2017 2,582 2 View

How to construct TiO2 nanotube computationally ?

For carbon nanotube it is 2D structure, so it is easier to define the parameters like chiral vector, helicity in the code. For TiO2 how to define the input parameters as slab has finite...

07 July 2016 6,468 2 View

How can I remove the artificial periodic translation vectors while postprocessing molecular dynamics data?

In QE, the position output file contains the positions of the atoms wrapped inside the unit cell. For calculating mean square displacement we need to remove those translation vectors. So, can you...

11 November 2015 4,126 3 View