Debarghya Dutta

5 Questions 3 Answers 0 Followers

Questions related from Debarghya Dutta

How to get projections of spin-orbit entangled Jeff = 1/2 and Jeff = 3/2 states of 4d/5d compounds in VASP ?

In VASP orbital projected density of states (DOS) can be plotted without introducing spin orbit coupling (SOC). But how spin orbit entangled Jeff = 1/2 and Jeff =3/2 states can be plotted in DOS...

01 April 2024 5,805 0 View

Does the SPR-KKR code reliable for calculating Curie temperature for perovskite oxides(more precisely transition metal based double perovskite oxide)?

I am getting exchange value between magnetic atom and oxizen (J_TM-O) in substantial amount using this SPR-KKR code whereas in Heisenberg approach we only consider exchange between magnetic atoms...

02 September 2023 3,427 0 View

How to calculate the oxidation state of magetic elements in a compound using DFT?

For example, Sr2FeIrO6 has two magnetic atoms Fe and Ir. I want to know the charge states(oxidation states ) of them using VASP. How can it be done?

05 April 2023 9,212 1 View

How to calculate Curie temperature in classical way?

I want to calculate Curie temperature from exchange parameters (J1&J2). How will I calculate it classically once obtained J1 & J2 without MC simulations. I am using VASP.

05 September 2022 8,231 2 View

I am a DFT learner and using VASP with MAGMOM in input.How to find different antiferromagnetic configurations(AFM2 & AFM3)in NiO to get ground state?

I have got the FM and AFM1 configurations and able to optimize by giving MAGMOM. But how to get AFM 2 and AFM 3 ? and how the MAGMOMS are to be provided? I need step by step procedure. Thank you.

14 August 2022 7,148 3 View