Mohit Verma

4 Questions 2 Answers 0 Followers

Questions related from Mohit Verma

How splitting of d-orbital due to crystal field and SOC works?

In this image, d orbital splitting at fermi energy of (a) Mn atoms in bulk (b) Mn atoms at the interface of MgO (c) Mn atoms above the interface of thin film. CF (SOC) denotes Crystal field (Spin...

20 April 2024 2,485 2 View

What happens to the bands near fermi energy with different SAXIS in VASP? What's the underlying physics?

I have introduced soc in VASP and I am getting these changes in the bandstructure when I change the SAXIS from 110 (0 deg) to 010(45 deg), also my magmom is in z direction . You can see, near the...

31 March 2024 7,695 1 View

How to solve "ERROR: non collinear calculations require that VASP is compiled without the flag -DNGXhalf and -DNGZhalf"?

When I try to do SOC calculations, this error is written in out file. Can anyone help me with this? INCAR file goes as, Electronic minimization PREC = Accurate ENCUT = 520 EDIFF...

10 February 2024 5,514 1 View

Spin orbit interaction

I am performing spin orbit calculations on a particular material and I want to know for different spin quantization axis, I get different fermi energies. What's the theory behind it?

01 January 1970 2,689 3 View