Eesha Andharia

8 Questions 7 Answers 0 Followers

Questions related from Eesha Andharia

Can SCAPS-1D be used to simulate 2D van der waals materials heteorsturctures?

I want to find example of use of SCAPS-1D for simulating 2D materials based devices. I found a few papers, but they do not specify it in the 2D limit or explicit inclusion of vdW's interaction.

02 May 2024 214 0 View

How to use Slack's equation to calculate lattice thermal conductivity in 2D materials?

Hi, We have been using Slacks equation to calculate the lattice thermal conductivity in bulk materials. But I am searching literature for finding out how the parameters and steps differ in case...

20 February 2023 1,448 0 View

How to perform convex hull calculations for 2D Materials?

Hi, I have used OQMD for convex hull calculations of bulk Heusler compounds. But, now I have 2D materials and want to find their hull distance. Is this possible? Is there a paper for this or a...

18 January 2023 2,504 1 View

How to use Deformation potential theory to calculate relaxation time and mobility in bulk anisotropic semiconductors using first-principles?

I have been searching literature to find the equation as well as technique to obtain relaxation time as well as mobility for 3D or bulk Orthorhombic structure by applying strain using deformation...

12 July 2021 3,507 0 View

How to use opt-BK86 type of vdWs functional as input-dft in quantum espresso?

Hi, I am using a vdW's based 2D monochalcogenide system for which I want to use vdW-DF2 of opt-BK86 type. I have used this before. But, have forgotten how to set up the input for the same. I...

24 March 2020 3,326 2 View

How to do Ab initio thermodynamics calculations using DFT?

I aim to study stable surfaces that can retain spin polarization in Heusler alloys. Although, a lot of papers rely on this technique, there is no technical detail as to how such calculations are...

10 February 2020 710 3 View

Suggesting novel 2D monolayers using DFT

Hi everyone, I have done some preliminary calculations on a vdWs 2D monolayer by substituting atoms at one of its atomic sites in the unit cell itself. I find negative formation energy and...

01 January 1970 3,193 2 View

Using Boltztrap with Wien2k

Hi, I want to calculate the transport properties using Boltztrap. I have simulated the electronic structure using Wien2k. So, i need some stepwise instructions or tutorials that can help me...

01 January 1970 9,105 1 View