Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 30, Pages 18419-18426Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp02403a
Keywords
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Funding
- National Natural Science Foundation of China [12104458, 12074381]
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In this study, the stability, mechanical properties, superconductivity, electronic structures, and topological states of hexagonal TaC and NbC were systematically investigated using first-principles calculations. The results show that these materials are stable, have excellent mechanical properties, and exhibit strong electron-phonon coupling superconductivity and topological states. They are potential candidates for topological superconductors.
Materials with superconductivity and a nontrivial band structure near the Fermi level are promising candidates in realizing topological superconductivity. Using first-principles calculations, we systematically investigated the stability, mechanical properties, superconductivity, electronic structures, and topological states of hexagonal TaC and NbC. The results show that they are stable and have excellent mechanical properties. We predicted that these two carbides are strong electron-phonon coupling superconductors with superconducting transition temperatures of 14.8 and 17.1 K, respectively. Strong coupling is mainly dominated by in-plane Ta/Nb atomic vibrations and in-plane Ta/Nb-d(xy)/dx(2)-y(2) electronic orbitals. The electronic structure calculations demonstrate that a nodal line and a triply degenerate point coexist when not including the spin-orbit coupling (SOC) effect. After including the SOC effect, the nodal line is gapped. The complicated surface states are also calculated and need further experiments to verify. The present results indicate that the hexagonal TaC and NbC are potential candidates as topological superconductors, and pave the way towards exploring the superconductivity and topological materials in condensed matter systems.
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