We investigate three dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schrödinger equation and the superconducting transition temperature is determined by using the theory of strong coupling superconductivity assuming an isotropic gap function. With increasing the third order anharmonicity $b$ of the tetrahedral ion potential, we find a crossover in the energy spectrum to a quantum tunneling regime. We obtain strongly enhanced transition temperatures around the crossover point. We also investigate the anharmonic effects on the Debye-Waller factor, the phonon spectral functions and the density profile, as a function of the anharmonicity $b$ and temperature. The isomorphic first order transition observed in KOs_2O_6 is discussed in terms of the first excited state energy $Δ$, and the coupling constant $λ$ in the strong coupling theory of superconductivity. Our results suggest the decrease of $λ$ and increase of $Δ$ below the first order transition temperature. We point out that the change in the oscillation amplitude <x^2> and <xyz> characterizes this isomorphic transition. The chemical trends of the superconducting transition temperature, $λ$, and $Δ$ in the $β$-pyrochlore compounds are also discussed.
Phonon density of states, anharmonicity, electron-phonon coupling and possible multigap superconductivity in the clathrate superconductors Ba8Si46 and Ba24Si100: Why is Tc different in these two compounds?
Revisiting Phase Stability and Superconductivity in Ca-H Superhydrides with Anharmonic Effects
College of Physics, Jilin University（吉林大学物理学院）；International Center of Future Science, Jilin University（吉林大学未来科学国际中心）；State Key Laboratory of Superhard Materials, College of Physics, Jilin University（吉林大学物理学院超硬材料全国重点实验室）
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the stochastic self-consistent harmonic approximation. We predict a strong correction to the crystal structure, the phonon spectra, and the superconducting critical temperatures, which have been estimated in previous calculations without considering ionic fluctuations on the crystal structure and assuming the harmonic approximation for the lattice dynamics. Quantum ionic…
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 coupling strengths and critical superconducting temperatures below 15 K. Furthermore, we investigate the effects of phonon anharmonicit…
Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
我们用第一性原理计算方法研究了H-$_2$-S在$P\ge 200$ GPa压力下的结构、振动和超导性质。包含零点能导致H $_2$ S的两种不同的可能离解，即3 H $_2$ S $\to$ 2 H $_3$ S + S和5 H $_2$ S $\to$ 3 H $_3$ S + HS $_2$，其中H $_3$ S和HS $_2$都是金属。对于H $_3$ S，我们在自洽谐波近似下进行非谐效应的非微扰计算，并表明谐波近似强烈高估了电子-声子相互作用（$λ\approx 2.64$在200 GPa）和T $_c$。非谐性使HS键的伸缩模变硬，使H-S键的弯曲模变软。结果，电子-声子耦合被$30\%$（$λ\approx 1.84$，200 GPa）抑制。此外，虽然在谐波水平T $_c$随着压力的增加而减小，但包含非谐波导致T $_c$几乎与压力无关。高压硫化氢是一种强非谐超导体。
Cu K edge X-ray absorption spectra of overdoped superconducting $YSr_2Cu_{2.75}Mo_{0.25}O_{7.54}$ and $Sr_2CuO_{3.3}$ show a remarkably strong correlation of their superconductivity with the local dynamics of their Cu-Sr and Cu-apical-O pairs. This finding that the entire alkaline earth cation-apical O "dielectric" layer has an active role in the unusual electronic properties of cuprates has not been previously considered and has far reaching implications. We develop this idea of a possible role for the apical oxygen charge dynamics via a soft mode of the Sr by applying Kuramoto's synchronizat…
Electron-phonon superconductors at high pressures have displayed the highest values of critical superconducting temperature $T_c$ on record, now rapidly approaching room temperature. Despite the importance of high-$P$ superconductivity in the quest for room-temperature superconductors, a mechanistic understanding of the effect of pressure and its complex interplay with phonon anharmonicity and superconductivity is missing, as numerical simulations can only bring system-specific details clouding out key players controlling the physics. Here we develop a minimal model of electron-phonon supercon…
Breaking down the traditional perception on phonons which are achiral, the recent discovery of chiral phonon carrying angular momentum provides possible ways to couple electron, photon, spin, magnon and exciton, etc. We theoretically proposed an electron-chiral phonon interaction with two-phonon process, in contrast to conventional electron-phonon interaction, and a kind of effective Hubbard U through exchanging two chiral phonons is proposed. Taking two-dimensional diatomic honeycomb lattice as an example, we found this repulsive Hubbard U mediated by chiral phonons induces unconventional and…
We propose a mechanism for robust BCS-like superconductivity in graphene placed in the vicinity of a Bose-Einstein condensate. Electrons in the graphene interact with the excitations above the condensate, called Bogoliubov quasiparticles (or bogolons). It turns out that bogolon-pair-mediated interaction allows us to surpass the long-standing problem of the vanishing density of states of particles with a linear spectrum. This results in a dramatic enhancement of the superconducting properties of graphene while keeping its relativistic dispersion. We study the behavior of the superconducting gap…
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have also computed Eliashberg function alpha2Fomega and electron-phonon coupling constant lambda from the same. The superconducting transition temperature (Tc) computed within the McMillan-Allen-Dynes formula is found in good agreement with the recent experimental report. We have also evaluated the effect of pressure on the superconducting behavior of this system…
Recent experiments have tuned the monolayer 1T'-WTe2 to be superconducting by electrostatic gating. Here, we theoretically study the phonon-mediated superconductivity in monolayer 1T'-WTe2 via charge doping. We reveal that the emergence of soft-mode phonons with specific momentum is crucial to give rise to the superconductivity in electron-doping regime, whereas no such soft-mode phonons and no superconductivity emerge in hole-doping regime. We also find a superconducting dome, which can be attributed to the change of Fermi surface nesting condition as electron doping. By taking into account t…
Unconventional superconductivity is commonly linked to electronic pairing mechanisms, since it is believed that the conventional electron-phonon interaction (EPI) cannot cause sign-changing superconducting gap symmetries. Here, we show that this common understanding needs to be revised when one considers a more elaborate theory of electron-phonon superconductivity beyond standard approximations. We selfconsistently solve the full-bandwidth, anisotropic Eliashberg equations including vertex corrections beyond Migdal's approximation assuming the usual isotropic EPI for cuprate, Fe-based and heav…
Enhanced superconductivity in palladium hydrides by non-perturbative electron-phonon effects
Centro de Física de Materiales (CFM-MPC), CSIC-UPV/EHU（材料物理中心）；Ruđer Bošković Institute（鲁杰尔·博什科维奇研究所）；Università di Modena e Reggio Emilia（摩德纳和雷焦艾米利亚大学）；Istituto Nanoscienze-CNR（国家研究委员会纳米科学研究所）；University of the Basque Country (UPV/EHU)（巴斯克大学）
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of quantum computing. Despite intense theoretical and experimental efforts, materials with a reasonably high transition temperature are still rare. Even more rare are those that combine superconductivity with a non-trivial band topology, to potentially host exotic states of matter such as Majorana fermions. Here, we predict a remarkably high superconducting critical temperature of 21-28 K in the easily exfoliable, topologically …
We study superconductivity in a normal metal, arising from effective electron-electron interactions mediated by spin-fluctuations in a neighboring antiferromagnetic insulator. Introducing a frustrating next-nearest neighbor interaction in a Néel antiferromagnet with an uncompensated interface, the superconducting critical temperature is found to be enhanced as the frustration is increased. Further, for sufficiently large next-nearest neighbor interaction, the antiferromagnet is driven into a stripe phase, which can also give rise to attractive electron-electron interactions. For the stripe pha…
Possibility of Exciton Mediated Superconductivity in Nano-Sized Sn/Si Core-Shell Clusters: A Process Technology towards Heterogeneous Material in Nano-Scale
Experimental evidence suggests that superconductivity in SrTiO$_3$ is mediated by a soft transverse ferroelectric mode which, according to conventional theories, has negligible coupling with electrons. A phenomenological Rashba type coupling has been proposed on symmetry arguments but a microscopic derivation is lacking. Here we fill this gap and obtain a linear coupling directly from a minimal microscopic model of the electronic structure. We find that the effective electron-electron pairing interaction has a strong momentum dependence. This yields an unusual situation in which the leading $s…
Superconductivity in RbH$_{12}$ at low pressures: an \emph{ab initio} study
University of the Basque Country (UPV/EHU)（巴斯克大学）；Centro de Física de Materiales (CFM-MPC), CSIC-UPV/EHU（材料物理中心，西班牙国家研究委员会-巴斯克大学）；Donostia International Physics Center (DIPC)（圣塞巴斯蒂安国际物理中心）
Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We provide further insight by studying electron-phonon coupling and superconductivity in doped monolayer graphene and hexagonal boron nitride based on intrinsic phonon modes. Solving the graphene gap equation using a detailed model for the effective attraction based on electron tight binding and phonon force constant models, the various system parameters can be…
