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Ab initio study of elastic, vibrational, and thermal properties of lonsdaleite SixGe1−x alloys

Pedro Borlido1,2,3, Friedhelm Bechstedt1,2, Claudia Rödl1,2, and Silvana Botti4,1,2,*

  • *Contact author: silvana.botti@rub.de
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Phys. Rev. Materials 10, 014601 – Published 15 January, 2026

DOI: https://doi.org/10.1103/h7wy-1srx

Abstract

We investigate elastic, vibrational, and thermal properties of hexagonal (lonsdaleite) SixGe1−x alloys in the framework of density functional theory. We calculate elastic stiffness constants and phonon frequencies across the full composition range and analyze their dependence on chemical composition and atomic arrangement. While the elastic moduli show an almost linear composition dependence, phonon energies and dispersion are significantly affected by the specific arrangement of Si and Ge atoms on the hexagonal lattice sites. From the elastic properties, we determine the propagation of sound waves and the critical layer thickness for epitaxial growth. We further analyze global thermal quantities including heat capacities and thermal expansion coefficients as functions of composition and temperature, revealing negative thermal expansion at low temperatures. All calculated properties are compared with theoretical and experimental results for cubic SixGe1−x alloys, revealing remarkable quantitative similarities, attributed to the identical tetrahedral coordination of both structures.

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Phys. Rev. Materials 10, 014601– Published 15 January, 2026
  • Received 20 June 2025
  • Revised 17 October 2025
  • Accepted 21 November 2025
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