For this tutorial we chose the LMTO code and NaTiSi2O6 material. This is pyroxene and main element of the crystal structure are transition metal chains. In case of NaTiSi2O6 they dimerize and one might expect rather large exchange coupling in the Ti-Ti dimer [1].

In order to calculate Jij by combination of LMTO and Green’s function method one needs to have LMTO input files. These are CTRL and POCO (since we take into account Hubbard correlations on Ti sites) files. The jass.inp file can be like this

[main]
ncore = 1
code = LMTO
[DFT]
method = greens
S = 0.5
magion = Ti

1. S. V. Streltsov and D. I. Khomskii, Phys. Rev. B 77, 064405 (2008).

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