Can TB2J simulate thermal expansion?

[Peter Yen]

Dear all

I would like to know can the current version of TB2j, be able to simulate thermal expansion results, via a spin-lattice model.

Thanks,

Peter

Senior Research Fellow, School of Physical and Mathematical Sciences,
Nanyang Technological University, Singapore

[Xu He]

Hello, 

This is not directly supported. But there is the possibility of computing the exchange parameters with various lattice thermal expansion and perhaps also atomic displacements, and do fittings to get the parameters.  From my experience this can be a bit tricky if Wannier function based calculations are used as the Wannier functions can introduce noise when random displacements are included. It is perhaps easier with codes using atomic orbital basis (SIESTA, ABACUS, OpenMX suppported). 

Best, 

HeXu