TY - JOUR
T1 - Superconductivity and strong anharmonicity in novel Nb-S phases
AU - Lucrezi, Roman
AU - Heil, Christoph
PY - 2021/4
Y1 - 2021/4
N2 - 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.
AB - 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.
KW - ab initio materials design
KW - electron-phonon interaction
KW - phase diagram and structure prediction
KW - phonon anharmonicity
KW - superconductivity
UR - http://www.scopus.com/inward/record.url?scp=85104766168&partnerID=8YFLogxK
U2 - 10.1088/1361-648X/abda7a
DO - 10.1088/1361-648X/abda7a
M3 - Article
C2 - 33429377
AN - SCOPUS:85104766168
SN - 0953-8984
VL - 33
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 17
M1 - 174001
ER -