M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
"First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder";
Physical Review B, 98 (2018), 115205.

Kurzfassung englisch:
The standard theoretical understanding of the lattice thermal conductivity κℓ of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we find that for the random alloy In1xGa_#{x}As the hitherto neglected contribution of interatomic force-constant (IFC) disorder is essential for the prediction of κℓ. We present an ab initio method based on special quasirandom structures and Green's functions which includes the role of IFC disorder and apply it in order to calculate κℓ of In1xGaxAs and Si1xGex alloys. We show that, while for Si1xGe{x}, phonon-alloy scattering is dominated by mass disorder, for In1xGaxAs, the inclusion of IFC disorder is fundamental to reproduce the experimentally observed κℓ. We relate this to the underlying atomic-scale structural disorder in In1xGaxAs. This feature is common to most III-V and II-VI random semiconductor alloys, and we expect the inclusion of IFC disorder in modeling lattice thermal conductivity to be important for a wide class of materials.

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