Can TB2J Be Used to Compute Exchange Parameters and Curie Temperature for Magnetic Dopants at Different Separations (3–7 Å)/configurations in a 5×5×1 Supercell?

[suraj dhongade]

Hello He Xu,

I am currently studying a hexagonal monolayer oxide system with defects and transition metal dopants using a 5×5×1 supercell approach. My work involves analyzing exchange interactions between two defects/dopants in fully relaxed structures.

From the literature, I observe that exchange parameters are often estimated using the energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations, followed by Curie temperature (Tₙ/Tc) calculations using mean-field approximation or Monte Carlo simulations (e.g., via the VAMPIRE code).

I would like to ask whether it is appropriate to use the TB2J code for such systems to extract exchange parameters for defect- or dopant-induced magnetism in a supercell. If so, can these parameters be reliably used as input for subsequent Curie temperature calculations using VAMPIRE?

I would greatly appreciate your guidance on this approach.

Thank you in advance for your time and help.

Best regards,
Suraj Dhongade,
PhD Scholar,
E&ECE,
IIT Kharagpur,
India