Shivam Kansara

4 Questions 35 Answers 0 Followers

Questions related from Shivam Kansara

How to determine atomic concentrations combination for battery research?

Hello, I am looking for software that can help me to consider atomic contribution eg. Li0.5Mn0.02V0.1O5 for DFT calculation. I know there is a Supercell program but there is a combination...

30 May 2023 6,575 0 View

How FAPbI3 is body centered and why MA in MAPbI3 is considered as single atom ?

Dear All, Herewith I am attaching crystal structure files of FAPbI3 with Imm2 space group (in Imm2, ' I ' stands for body centered) and MAPbI3 with Pm-3m space group. so I have two doubts that...

15 June 2022 589 10 View

Why am I getting Dotted Phonon Band Structure?

Dear all, Last from few days, I am trying to replicate phonon graph of Graphene monolayer but I am not able to replicate it. I am attaching input files and phonon graph. please see the attached...

14 October 2021 1,427 3 View

Morphology study by DFT

I am using Quantum Espresso and i wish to analyze morphology study by simulation using DFT. so please suggest me that how can i calculate that ?

02 August 2016 1,274 5 View