Localization of vibrational modes in high-entropy oxides

C. M. Wilson, R. Ganesh, D. A. Crandles
Condensed Matter, Disordered Systems and Neural Networks, Disordered Systems and Neural Networks (cond-mat.dis-nn), Materials Science (cond-mat.mtrl-sci)
2023-10-11 16:00:00
The recently-discovered high-entropy oxides offer a paradoxical combination of crystalline arrangement and high disorder. They differ qualitatively from established paradigms for disordered solids such as glasses and alloys. In these latter systems, it is well known that disorder induces localized vibrational excitations. In this article, we explore the possibility of disorder-induced localization in (MgCoCuNiZn)O, the prototypical high-entropy oxide with rock-salt structure. To describe phononic excitations, we model the interatomic potentials for the cation-oxygen interactions by fitting to the physical properties of the parent binary oxides. We validate our model against the experimentally determined crystal structure, bond lengths, and optical conductivity. The resulting phonon spectrum shows wave-like propagating modes at low energies and localized modes at high energies. Localization is reflected in signatures such as participation ratio and correlation amplitude. Finally, we explore the possibility of increased mass disorder in the oxygen sublattice. Admixing sulphur or tellurium atoms with oxygen enhances localization. It even leads to localized modes in the middle of the spectrum. Our results suggest that high-entropy oxides are a promising platform to study Anderson localization of phonons.
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