Superconductivity and strong anharmonicity in novel Nb-S phases

Roman Lucrezi, Christoph Heil*

*Korrespondierende/r Autor/in für diese Arbeit

Publikation: Beitrag in einer FachzeitschriftArtikel


In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using ab initio evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the high-pressure regime, and investigate their electronic, vibrational, and superconducting properties. Our calculations show that all materials, besides the low-pressure phases of pure sulfur, are metals with low electron-phonon (ep) coupling strengths and critical superconducting temperatures below 15 K. Furthermore, we investigate the effects of phonon anharmonicity on lattice dynamics, ep interactions, and superconductivity for the novel high-pressure phase of Nb2S, demonstrating that the inclusion of anharmonicity stabilizes the lattice and enhances the ep interaction.

FachzeitschriftJournal of Physics / Condensed Matter
PublikationsstatusVeröffentlicht - Apr 2021

ASJC Scopus subject areas

  • !!Materials Science(all)
  • !!Condensed Matter Physics


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