Aiswarya Chandran

5 Questions 3 Answers 0 Followers

Questions related from Aiswarya Chandran

What is the transformation matrix for converting hexagonal graphene into tetragonal lattice?

Hi, I want to model a heterojunction using orthorhombic Bi2MoO6 slab and graphene. Since the lattice symmetry is different for both I need to make them same crystal symmetry. Therefore , I need to...

25 July 2023 7,163 2 View

Can anyone suggest some reference papers on DFT study on how to construct a 1D bulk material on graphene nanocomposite?

I need to construct a nanocomposite 1D bulk material on graphene for its DFT study. Can anyone suggest some reference papers on DFT study on how to construct a 1D bulk material and graphene...

11 January 2023 874 1 View

How to set k points in quantum espresso for different crystals?

Hi, I would like to know the significance of k-points in optimization steps of a crystal in qunatum espresso. iam doing optimization of gc3n4 and TiO2. Can we set same k-points for both crystals...

21 December 2022 7,216 2 View

Which is the best book to learn DFT study of crystals, surface modelling ,slabs ,heterojunction and calculation?

Could anyone please help me to find out the best reference books for theoretical approach to crystallography and modeling?

11 October 2022 5,790 2 View

How to solve " Error in routine zsqmred (1): somthing wrong with row 3" in Quatum espresso output for kpoint convergence?

dear users, I am dealing with quantum espresso. I was doing K-point convergence for CdS (110) slab. An error : " Error in routine zsqmred (1): somthing wrong with row 3" has been found in the...

08 August 2022 4,429 3 View