Next we will illustrate how to calculate exchange parameters with the so called pairs method, see Sec. 2. We chose cupric hydroxyhalidate, Cu3(OH)2F4 to test this method. While, there are many different possible exchange interactions, but the largest is between Cu ions with distance 3.52 Å [1]. All input files can be found at tutorial archive. First, one may calculate all the distances between magnetic ions and simultaneously check whether the pairs method can be used to evaluate exchanges corresponding to these distances. This can be done with following jass.inp:

[DFT]
mode = distances
magion = Cu

The distance 3.52 Å is between Cu ions with indexes 7 and 9 and JaSS has checked that this exchange can be calculated with the pairs method. To continue one needs to explicitly state that we will use pairs method and indicate these indexes in section exchanges in jass.inp:

[main]
ncore = 32
[DFT]
method = pairs
ind1 = 7
ind2 = 9
S = 0.5
magion = Cu

After JaSS execution we find in jass.out that J79 = 142 K.

 

1. I. L. Danilovich, A. V Merkulova, I. V Morozov, E. A. Ovchenkov, F. M. Spiridonov, E. A. Zvereva, O. S. Volkova, V. V Mazurenko, Z. V Pchelkina, A. A. Tsirlin, C. Balz, S. Holenstein, H. Luetkens, A. A. Shakin, and A. N. Vasiliev, J. Alloys Compd. (2018).

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