Buczek, P., Thomas, S., Marmodoro, A., Buczek, N., Zubizarreta Iriarte, X., Hoffmann, M., Balashov, T., Wulfhekel, W., Zakeri Lori, Kh., Ernst, A.
Spin waves in disordered materials
Journal of Physics: Condensed Matter 30, (42),pp 423001/1-14 (2018)
We present an efficient methodology to study spin waves in disordered materials. The
approach is based on a Heisenberg model and enables calculations of magnon properties in
spin systems with disorder of an arbitrary kind and concentration of impurities. Disorder
effects are taken into account within two complementary approaches. Magnons in systems
with substitutional (uncorrelated) disorder can be efficiently calculated within a singlesite
coherent potential approximation for the Heisenberg model. From the computation
point of view the method is inexpensive and directly applicable to systems like alloys and
doped materials. It is shown that it performs exceedingly well across all concentrations and
wave vectors. Another way is the direct numerical simulation of large supercells using a
configurational average over possible samples. This approach is applicable to systems with an
arbitrary kind of disorder. The effective interaction between magnetic moments entering the
Heisenberg model can be obtained from first-principles using a self-consistent Green function
method within the density functional theory. Thus, our method can be viewed as an ab initio
approach and can be used for calculations of magnons in real materials.
TH-2018-26