We are going to investigate the inter-site exchange interactions in various correlated materials from first principles. These parameters will be used to assess the Curie temperature of a given material and/or to simulate the spin wave spectra.
The calculations are performed two steps.
First, the electronic structure will be modelled by means of the Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT) as implemented in RSPt code.
This information is then used to compute the inter-site exchange integrals using our implementation of a magnetic force theorem (Phys. Rev. B 91, 125133).
Second, the obtained exchange parameters are used to perform atomistic spin dynamics simulations by means of UppASD software (http://www.physics.uu.se/research/materials-theory/ongoing-research/uppasd/).
We plan to apply present formalism to study complex 3d-based magnetic oxides. In particular, the magnetic phase diagram of RTiO3 (R=La,Nd,Sm,Gd,Y) will be investigated.
In addition to that, the existing method for extracting the exchange parameters is going to be extended to a fully-relativistic formulation.
Present development will allow us to study materials with strong spin-orbit interactions.
Among materials to be investigated are NaOsO3, Sr2IrO4 and SrTcO3.