Full-Potential Korringa Kohn Rostoker Study of Structural and Mechanical Properties in SiGeSn Alloys
Abstract
Accurate first-principles descriptions of open, covalently bonded crystal structures remain challenging within conventional Korringa--Kohn--Rostoker (KKR) approaches owing to the spherical approximations commonly employed for the effective crystal potential. Here, we systematically assess the recently developed full-potential KKR (KKR-FP) implementation in the open-source MuST package and demonstrate its applicability to diamond-structured group-IV semiconductors and SiGeSn alloys. Benchmark calculations for diamond-structured Si reveal substantial limitations of the conventional muffin-tin and atomic sphere approximations, whereas KKR-FP accurately reproduces the experimental equilibrium lattice parameter and bulk modulus, yielding 5.433 and 94.9 GPa. The full-potential treatment also recovers the semiconducting character of Si. Further calculations for elemental Ge and Sn establish the applicability of the approach across group-IV materials. Extending this framework to SiGeSn alloys, we investigate their composition-dependent equilibrium lattice parameters, bulk moduli, and mixing enthalpies. The calculated lattice parameters exhibit positive deviations from Vegard's law, while the bulk modulus decreases substantially with changes in alloy composition. Moreover, positive mixing enthalpies of 180.92 and 346.32 meV/atom are obtained for Si0.5Ge0.375Sn0.125 and Si0.375Ge0.25Sn0.375, respectively, indicating an energetic penalty for homogeneous alloy formation relative to the selected elemental reference states. These findings highlight the importance of nonspherical potential contributions in accurately describing open-structured semiconductors and establish KKR-FP within MuST as a promising framework for investigating the structural properties and mixing energetics of compositionally complex group-IV alloys
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BibTeX
@misc{mondal2026fullpotential,
title = {{Full-Potential Korringa Kohn Rostoker Study of Structural and Mechanical Properties in SiGeSn Alloys}},
author = {Wasim Raja Mondal and Swarnava Ghosh and Ka-Ming Tam and Markus Eisenbach and Yang Wang and Hanna Terletska},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.41838},
eprint = {2610.41838},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.41838},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Full-Potential Korringa Kohn Rostoker Study of Structural and Mechanical Properties in SiGeSn Alloys
AU - Wasim Raja Mondal
AU - Swarnava Ghosh
AU - Ka-Ming Tam
AU - Markus Eisenbach
AU - Yang Wang
AU - Hanna Terletska
PY - 2026
DA - 2026/10/30
PB - arXiv
DO - 10.48550/arxiv.2610.41838
UR - https://arxiv.org/abs/2610.41838
AB - Accurate first-principles descriptions of open, covalently bonded crystal structures remain challenging within conventional Korringa--Kohn--Rostoker (KKR) approaches owing to the spherical approximations commonly employed for the effective crystal potential. Here, we systematically assess the recently developed full-potential KKR (KKR-FP) implementation in the open-source MuST package and demonstrate its applicability to diamond-structured group-IV semiconductors and SiGeSn alloys. Benchmark calculations for diamond-structured Si reveal substantial limitations of the conventional muffin-tin and atomic sphere approximations, whereas KKR-FP accurately reproduces the experimental equilibrium lattice parameter and bulk modulus, yielding 5.433 and 94.9 GPa. The full-potential treatment also recovers the semiconducting character of Si. Further calculations for elemental Ge and Sn establish the applicability of the approach across group-IV materials. Extending this framework to SiGeSn alloys, we investigate their composition-dependent equilibrium lattice parameters, bulk moduli, and mixing enthalpies. The calculated lattice parameters exhibit positive deviations from Vegard's law, while the bulk modulus decreases substantially with changes in alloy composition. Moreover, positive mixing enthalpies of 180.92 and 346.32 meV/atom are obtained for Si0.5Ge0.375Sn0.125 and Si0.375Ge0.25Sn0.375, respectively, indicating an energetic penalty for homogeneous alloy formation relative to the selected elemental reference states. These findings highlight the importance of nonspherical potential contributions in accurately describing open-structured semiconductors and establish KKR-FP within MuST as a promising framework for investigating the structural properties and mixing energetics of compositionally complex group-IV alloys
ER -