Abstract
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.
Original language | English |
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Article number | 174001 |
Journal | Journal of Physics Condensed Matter |
Volume | 33 |
Issue number | 17 |
DOIs | |
Publication status | Published - Apr 2021 |
Keywords
- ab initio materials design
- electron-phonon interaction
- phase diagram and structure prediction
- phonon anharmonicity
- superconductivity
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics