An official website of the United States government
Abstract The Zintl compound TlInTe2is an intriguing material because of its outstanding thermoelectric properties at ambient pressure. Interestingly, it has recently been found that TlInTe2exhibits a V-shape dependence of the superconducting critical temperature (Tc) under increasing pressure, which has been linked to the reversed behavior of the Raman active Agphonon mode and anharmonic effects. In this study, we have performed first-principles calculations of the electron-phonon interactions and the superconducting properties of TlInTe2in order to understand this unusual pressure-induced response. In contrast to experiment, we find a dome-shaped pressure-induced dependence ofTcwith a maximum value of 0.23 K at 18 GPa, significantly lower than the experimental results. Electron doping has the potential to adjust theTcto fall within the experimental range, but it necessitates considerably high levels of doping. Furthermore, our analysis of the phonon spectra and phonon lifetimes, including anharmonic effects, show that anharmonicity is unlikely to influence the superconducting properties of TlInTe2. It remains an open question whether there is indeed an unusual V-shapeTcdependence with pressure or whether the phonon-mediated theory of superconductivity used here breaks down in this system.
more »
« less
Electronic, vibrational, and electron–phonon coupling properties in SnSe 2 and SnS 2 under pressure
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of controversies exist regarding the structural transformations in these systems. We perform first-principles calculations within the framework of density functional theory and a careful comparison of our results with available experiments on SnSe 2 reveals that the apparent contradictions among high-pressure results can be attributed to differences in experimental conditions. We further demonstrate that under hydrostatic pressure a superstructure can be stabilized above 20 GPa in SnS 2 via a periodic lattice distortion as found recently in the case of SnSe 2 , and that this pressure-induced phase transition is due to the combined effect of Fermi surface nesting and electron–phonon coupling at a momentum wave vector q = (1/3, 1/3, 0). In addition, we investigate the contribution of nonadiabatic corrections on the calculated phonon frequencies, and show that the quantitative agreement between theory and experiment for the high-energy A 1g phonon mode is improved when these effects are taken into account. Finally, we examine the nature of the superconducting state recently observed in SnSe 2 under nonhydrostatic pressure and predict the emergence of superconductivity with a comparable critical temperature in SnS 2 under similar experimental conditions. Interestingly, in the periodic lattice distorted phases, the critical temperature is found to be reduced by an order of magnitude due to the restructuring of the Fermi surface.
more »
« less
- Award ID(s):
- 1740263
- PAR ID:
- 10310230
- Date Published:
- Journal Name:
- Journal of Materials Chemistry C
- Volume:
- 8
- Issue:
- 46
- ISSN:
- 2050-7526
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
- (Ed.)High-pressure studies on elements play an essential role in superconductivity research, with implications for both fundamental science and applications. Here we report the experimental discovery of surprisingly low pressure driving a novel germanium allotrope into a superconducting state in comparison to that for α-Ge. Raman measurements revealed structural phase transitions and possible electronic topological transitions under pressure up to 58 GPa. Based on pressure-dependent resistivity measurements, superconductivity was induced above 2 GPa and the maximum Tc of 6.8 K was observed under 4.6 GPa. Interestingly, a superconductivity enhancement was discovered during decompression, indicating the possibility of maintaining pressure-induced superconductivity at ambient pressure with better superconducting performance. Density functional theory analysis further suggested that the electronic structure of Ge (oP32) is sensitive to its detailed geometry and revealed that disorder in the β-tin structure leads to a higher Tc in comparison to the perfect β-tin Ge.more » « less
-
NA (Ed.)This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory. The phonon dispersion in the pristine state reveals two negative modes at the M and L points of the Brillouin zone, indicating lattice instability. CsV3Sb5 transitions into a structurally stable 2 × 2 × 1 charge density wave (CDW) phase, confirmed by positive phonon modes. The electronic band structure shows several Dirac points near the Fermi level, with a narrow gap opening due to spin–orbit coupling (SOC), although the effect of SOC on other bands is minimal. In the pristine phase, this material exhibits a quasi-2D cylindrical Fermi surface, which undergoes reconstruction in the CDW phase. We calculated quantum oscillation frequencies using Onsager’s relation, finding good agreement with experimental results in the CDW phase. To explore the topological properties of CsV3Sb5, we computed the Z2 invariant in both pristine and CDW phases, resulting in a value of (ν0; ν1ν2ν3) = (1; 000), suggesting the strong topological nature of this material. Our detailed analysis of phonon dispersion, electronic bands, Fermi surface mapping, and Z2 invariant provides insights into the topological properties, CDW order, and unconventional superconductivity in AV3Sb5 (A = K, Rb, and Cs).more » « less
-
In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (Tcs) across various systems have been achieved under high pressure, the primary challenge for higher Tcshould no longer solely be to increase Tcunder extreme conditions but also to reduce, or ideally eliminate, the need for applied pressure in retaining pressure-induced or -enhanced superconductivity. The topological semiconductor Bi0.5Sb1.5Te3(BST) was chosen to demonstrate our approach to addressing this challenge and exploring its intriguing physics. Under pressures up to ~50 GPa, three superconducting phases (BST-I, -II, and -III) were observed. A superconducting phase in BST-I appears at ~4 GPa, without a structural transition, suggesting the possible topological nature of this phase. Using the pressure-quench protocol (PQP) recently developed by us, we successfully retained this pressure-induced phase at ambient pressure and revealed the bulk nature of the state. Significantly, this demonstrates recovery of a pressure-quenched sample from a diamond anvil cell at room temperature with the pressure-induced phase retained at ambient pressure. Other superconducting phases were retained in BST-II and -III at ambient pressure and subjected to thermal and temporal stability testing. Superconductivity was also found in BST with Tcup to 10.2 K, the record for this compound series. While PQP maintains superconducting phases in BST at ambient pressure, both depressurization and PQP enhance its Tc, possibly due to microstructures formed during these processes, offering an added avenue to raise Tc. These findings are supported by our density-functional theory calculations.more » « less
-
A new member of the transition metal dichalcogenide (TMD) family, 2M-WS 2, has been recently discovered and shown to display superconductivity with a critical temperature (Tc) of 8.8 K, the highest Tc among superconducting TMDs at ambient pressure. Using first-principles calculations combined with the Migdal-Eliashberg formalism, we explore how the superconducting properties of 2M-WS 2 can be enhanced through doping. Mo, Nb, and Ta are used as dopants at the W sites, while Se is used at the S sites. We demonstrate that the monotonous decrease in the Tc observed experimentally for Mo and Se doping is due to the decrease in density of states at the Fermi level and the electron–phonon coupling of the low-energy phonons. In addition, we find that a noticeable increase in the electron–phonon coupling could be achieved when doping with Nb and Ta, leading to an enhancement of the Tc of up to 50% compared to the undoped compound.more » « less
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/D0TC04356G
