Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
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arXiv
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2023
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| author | Nepal, Niraj K. Canfield, Paul C. Wang, Lin-Lin |
| author_facet | Nepal, Niraj K. Canfield, Paul C. Wang, Lin-Lin |
| contents | For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability from a flat band near Fermi energy. After lattice distortion to the more stable lowest symmetry $P1$ structure, these stabilized low-energy phonon modes with a mixed C and Y character carry a strong electron-phonon coupling to give arise to the observed sizable T$_c$. Our work shows that compounds with the calculated dynamical instability should not be simply excluded in high-throughput search for new phonon-mediated superconductors. Moreover, we have studied the phase stability of the $I$-$43d$ structure by calculating the enthalpy of different structural motifs of binary compounds containing group IV elements at the 2:3 composition and also exploring the energy landscapes via $ab$ $initio$ molecular dynamics near and out of the $I$-$43d$ structure. Our results show that the $I$-$43d$ type structures with C dimers are preferred in the low to medium pressure range. Because of the wobbling motion of the C dimers, there are many local energy minimums with degenerated energies. Thus, the ensemble average of many $I$-$43d$-distorted structures with C dimer wobbling motion at finite temperature still gives an overall $I$-$43d$ structure. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2308_00201 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Imaginary phonon modes and phonon-mediated superconductivity in Y2C3 Nepal, Niraj K. Canfield, Paul C. Wang, Lin-Lin Superconductivity Materials Science For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability from a flat band near Fermi energy. After lattice distortion to the more stable lowest symmetry $P1$ structure, these stabilized low-energy phonon modes with a mixed C and Y character carry a strong electron-phonon coupling to give arise to the observed sizable T$_c$. Our work shows that compounds with the calculated dynamical instability should not be simply excluded in high-throughput search for new phonon-mediated superconductors. Moreover, we have studied the phase stability of the $I$-$43d$ structure by calculating the enthalpy of different structural motifs of binary compounds containing group IV elements at the 2:3 composition and also exploring the energy landscapes via $ab$ $initio$ molecular dynamics near and out of the $I$-$43d$ structure. Our results show that the $I$-$43d$ type structures with C dimers are preferred in the low to medium pressure range. Because of the wobbling motion of the C dimers, there are many local energy minimums with degenerated energies. Thus, the ensemble average of many $I$-$43d$-distorted structures with C dimer wobbling motion at finite temperature still gives an overall $I$-$43d$ structure. |
| title | Imaginary phonon modes and phonon-mediated superconductivity in Y2C3 |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2308.00201 |