Superconductivity in graphite intercalated compounds has been studied for more than 40 years and it is still not fully understood, despite the recent progress and the discovery of relatively high Tc superconductivity in CaC6 and YbC6. Recent studies now suggest that the electron-phonon coupling is most likely responsible for pairing and that the intercalant-derived electronic states and vibrations play the dominant role. Here, we present the first studies of electronic structure in CaC6, a superconductor with Tc=11.6 K. Using angle-resolved photoemission spectroscopy, we find that, contrary to theoretical models, the EPC on the graphene-derived Fermi sheets is surprisingly strong, reflecting the interaction with high-frequency graphene-derived vibrations. Thus, in addition to the amazing properties in the charge-neutral state, graphene sheets also show surprises in the heavily doped regime: they may support strong pairing interactions and lead to superconductivity in compounds in which they are building blocks.
There has been a puzzle between experiments and theoretical predictions on the charge ordering of layered titanium-oxypnictides superconductors. Unconventional mechanisms to explain this discrepancy have been argued so far, even affecting the understanding of superconductivity on the compound. We provide a new theoretical prediction, by which the discrepancy itself is resolved without any complicated unconventional explanation. Phonon dispersions and changes of nesting vectors in Fermi surfaces are clarified to lead to the variety of superlattice structures even for the common crystal structur…
CaBi$_2$ is a recently discovered type-I superconductor with $T_c=2$~K and a layered crystal structure. In this work electronic structure, lattice dynamics and electron-phonon interaction are studied, with a special attention paid to the influence of the spin-orbit coupling (SOC) on above-mentioned quantities. We find, that in the scalar-relativistic case (without SOC), electronic structure and electron-phonon interaction show the quasi-two dimensional character. Strong Fermi surface nesting is present, which leads to appearance of the Kohn anomaly in the phonon spectrum and enhanced electron-…
Besides significant electronic correlations, high-temperature superconductors also show a strong coupling of electrons to a number of lattice modes. Combined with the experimental detection of electronic inhomogeneities and ordering phenomena in many high-T_c compounds, these features raise the question as to what extent phonons are involved in the associated instabilities. Here we address this problem based on the Hubbard model including a coupling to phonons in order to capture several salient features of the phase diagram of hole-doped cuprates. Charge degrees of freedom, which are suppress…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that the Fermi surface structure of these compounds is very similar to that of the Fe-As based superconductors, with cylindrical electron sections at the zone corner, cylindrical hole surface sections, and depending on the compound, other small hole sections at the zone center. As in the Fe-As based materials, these surfaces are separated by a 2D nesting vector at …
The unique Fermi surfaces and their nesting properties of Sr2RuO4 are considered. The existence of unconventional superconductivity is shown microscopically, for the first time, from the magnetic interactions (due to nesting) and the phonon-mediated interactions. The odd-parity superconductivity is favored in the $α$ and $β$ sheets of the Fermi surface, and the various superconductivities are possible in the $γ$ sheet. There are a number of possible odd-parity gaps, which include the gaps with nodes, the breaking of time-reversal symmetry and $\vec{d}\parallel \hat{z}$.
Geometrical frustration leads to novel quantum phenomena such as the spin-liquid phase in triangular and Kagomé lattices. Intra-band and inter-band Fermi surface (FS) nesting can drive unique superconducting (SC) ground states with $d$-wave and $s^{\pm}$ pairing symmetries, respectively, according to the criterion that the SC gap changes sign across the nesting wavevector. For an odd number of FSs, when multiple inter-band nesting is of comparable strength, the sign-reversal criterion between different FS sheets can leads to frustration, which promotes novel SC order parameters. Here we report…
We use high resolution angle resolved photoemission spectroscopy and density functional theory with experimentally obtained crystal structure parameters to study the electronic properties of CaKFe4As4. In contrast to related CaFe2As2 compounds, CaKFe4As4 has high Tc of 35K at stochiometric composition. This presents unique opportunity to study properties of high temperature superconductivity of iron arsenic superconductors in absence of doping or substitution. The Fermi surface consists of three hole pockets at $Γ$ and two electron pockets at the $M$ point. We find that the values of the super…
Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. Strong coupling of phonons to electrons near the Fermi surface, which reduces the phonon lifetimes and broadens the phonon peaks in scattering experiments, is often associated with Fermi surface nesting. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for…
Recently, Bi-based compounds have attracted attentions because of the strong spin-orbit coupling (SOC). In this work, we figured out the role of SOC in ABi$_{3}$ (A=Sr and Ba) by theoretical investigation of the band structures, phonon properties, and electron-phonon coupling. Without SOC, strong Fermi surface nesting leads to phonon instabilities in ABi$_{3}$. SOC suppresses the nesting and stabilizes the structure. Moreover, without SOC the calculation largely underestimates the superconducting transition temperatures ($T_{c}$), while with SOC the calculated $T_{c}$ are very close to those d…
Phonon fluctuation diagnostics: Origin of charge order in AV$_3$Sb$_5$ kagome metals
Universität Würzburg（维尔茨堡大学）；University of Bremen（不来梅大学）；University of Hamburg（汉堡大学）；Massachusetts Institute of Technology（麻省理工学院）；University of Bologna（博洛尼亚大学）
At low temperature TiSe2 undergoes a charge density wave instability. Superconductivity is stabilized either by pressure or by Cu intercalation. We show that the pressure phase diagram of TiSe2 is well described by first-principles calculations. At pressures smaller than 4 GPa charge density wave ordering occurs, in agreement with experiments. At larger pressures the disappearing of the charge density wave is due to a stiffening of the short-range force-constants and not to the variation of nesting with pressure. Finally we show that the behavior of Tc as a function of pressure is entirely det…
We report detailed measurements of the de Haas-van Alphen (dHvA) effect in BaFe_2P_2 which is the end member of the superconducting series, BaFe_2(As_{1-x}P_x)_2. Using high purity samples we are able to observe dHvA oscillations from all the sheets of Fermi surface and hence build up a complete detailed picture of its structure. The results show the existence of a highly warped section of hole surface which may be the origin of the nodal gap structure in this series. Importantly, we find that, even for this non-superconducting end member, one of the hole surfaces almost exactly nests with the…
The electronic and phonon properties of the platinum pnictide superconductors $A$Pt$_3$P ($A$=Ca, Sr, and La) were studied using first-principles calculations. The spin-orbit coupling effect is significant in LaPt$_3$P but negligible in CaPt$_3$P and SrPt$_3$P, although they all share the same anti-pevroskite structure. Moreover, SrPt$_3$P has been demonstrated to exhibit an unexpected weak charge-density-wave(CDW) instability which is neither simply related to the Fermi-surface nesting nor to the momentum-dependent electron-phonon coupling alone. The instability is absent in CaPt$_3$P and can…
We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($π$,$π$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions t…
Fermi-surface-sheet dependent electron-phonon coupling in a borocarbide superconductor YNi$_2$B$_2$C
Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science（物质纳米结构研究中心，国立材料研究所）；Research Center for Energy and Environmental Materials (GREEN), National Institute for Materials Science（能源与环境材料研究中心，国立材料研究所）；Department of Physics, Kobe University（神户大学物理系）
The electron-phonon coupling of LaO$_{1-x}$F$_x$FeAs is re-investigated on the basis of density functional theory in local density approximation. The implications of the $(π,π)$ nesting of the Fermi surfaces are carefully studied and found to lead to a non-standard electron-phonon coupling of the corresponding Fe in-plane breathing mode, which might make a strong contribution to the high superconducting transition temperature. The semi-metallic behavior of the undoped material is also further illuminated.
In order to study whether the inter-band nesting can favor superconductivity arising from electron-electron repulsion in a three-dimensional system, we have looked at the repulsive Hubbard model on a stack of honeycomb (i.e., non-Bravais) lattices with the FLEX method, partly motivated by the superconductivity observed in MgB2. By systematically changing the shape of Fermi surface with varied band filling n and the third-direction hopping, we have found that the pair scattering across the two-bands is indeed found to give rise to gap functions that change sign across the bands and behave as an…
We estimate the effect of the superconducting gap anisotropy in the dispersive gap mode of phonons, which is observed by the neutron scattering on borocarbide superconductors. We numerically analyze the phonon spectrum considering the electron-phonon coupling, and examine contributions coming from the gap suppression and the sign change of the pairing function on the Fermi surface. When the sign of the pairing function is changed by the nesting translation, the gap mode does not appear. We also discuss the suppression of the phonon softening of the Kohn anomaly due to the onset of superconduct…
The discontinuities of $T_{c}$ in Niobium under pressure are examined by means of the pseudopotential plane-wave implementation of the electron-phonon coupling calculated from density-functional perturbation theory. Both low- and high-pressure discontinuities of $T_{c}$ have their origin in the Kohn anomalies and are caused by the low-frequency phonons, but the mechanism leading to the discontinuities is different in the two cases. The low-pressure anomaly is associated with a global decrease of the nesting factor in the whole Brillouin Zone and not to a visible change in the band structure. T…
Antimonene is a recently discovered two-dimensional semiconductor with exceptional environmental stability, high carrier mobility, and strong spin-orbit interactions. In combination with electric field, the latter provides an additional degree of control over the materials' properties because of induced spin splitting. Here, we report on a computational study of electron-phonon coupling and superconductivity in $n$- and $p$-doped antimonene, where we pay a special attention on the effect of the perpendicular electric field. The range of accessible hole concentrations is significantly limited b…
We report an angle-resolved photoemission investigation of optimally-doped Ca$_{0.33}$Na$_{0.67}$Fe$_2$As$_2$. The Fermi surface topology of this compound is similar to that of the well-studied Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ material, except for larger hole pockets resulting from a higher hole concentration per Fe atoms. We find that the quasi-nesting conditions are weakened in this compound as compared to Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. As with Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ though, we observe nearly isotropic superconducting gaps with Fermi surface-dependent magnitudes. A small variation …
We have performed photoemission studies of the electronic structure in LiC$_6$ and KC$_8$, a non-superconducting and a superconducting graphite intercalation compound, respectively. We have found that the charge transfer from the intercalant layers to graphene layers is larger in KC$_8$ than in LiC$_6$, opposite of what might be expected from their chemical composition. We have also measured the strength of the electron-phonon interaction on the graphene-derived Fermi surface to carbon derived phonons in both materials and found that it follows a universal trend where the coupling strength and…
We report an experimental determination of the dispersion of the soft phonon mode along [1,0,0] in uranium as a function of pressure. The energies of these phonons increase rapidly, with conventional behavior found by 20 GPa, as predicted by recent theory. New calculations demonstrate the strong pressure (and momentum) dependence of the electron-phonon coupling, whereas the Fermi-surface nesting is surprisingly independent of pressure. This allows a full understanding of the complex phase diagram of uranium, and the interplay between the charge-density wave and superconductivity.
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum and electron--phonon coupling for newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$. Significant similarity between LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ and LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$ is found, i.e. there is a strong Fermi surface nesting at ($π$,$π$,0), which results in unstable phonon branches. Combining the frozen phonon total energy calculations and an anharmonic oscillator model, we find that the quantum fluctuation prevents the appearance of static long--range order. The calcul…
We present scanning tunneling spectroscopy and microscopy measurements at low temperatures in the borocarbide materials RNi2B2C (R=Y, Lu). The characteristic strong coupling structure due to the pairing interaction is unambiguously resolved in the superconducting density of states. It is located at the superconducting gap plus the energy corresponding to a phonon mode identified in previous neutron scattering experiments. These measurements also show that this mode is coupled to the electrons through a highly anisotropic electron-phonon interaction originated by a nesting feature of the Fermi …
We review recent experimental measurements of the Fermi surface of the iron-pnictide superconductor LaFePO using quantum oscillation techniques. These studies show that the Fermi surface topology is close to that predicted by first principles density functional theory calculations, consisting of quasi-two-dimensional electron-like and hole-like sheets. The total volume of the two hole sheets is almost equal to that of the two electron sheets, and the hole and electron Fermi surface sheets are close to a nesting condition. No evidence for the predicted three dimensional pocket arising from the …
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested nearly 2D cylinder. There are also two sheets, which are three dimensional, in spite of the layered crystal structure. A magnetic instability associated with Fermi surface nesting is found. A sign-changing s-wave state, different from the one in the Fe-based superconductors, is predicted within a scenario of spin-fluctuation mediated superconductivity.
Orbital-ordering instability arising due to the intrapocket nesting is investigated for the tight-binding models of pnictides in the presence of orbital-lattice coupling. The incommensurate instabilities with small momentum, which may play an important role in the nematic-ordering transition, vary from model to model besides being more favorable in comparison to the spin-density wave instability in the absence of good interpocket nesting. We also examine the doping dependence of such instabilities. The electron-phonon coupling parameter required to induce them are compared with the first-princ…
We use the weak coupling renormalization group method to examine the interplay between charge-density-wave and s-wave superconducting orders in a quasi-one-dimensional model of electrons interacting with acoustic phonons. The relative stability of both types of order is mapped out at arbitrary nesting deviations and Debye phonon frequency $ω_D$. We singled out a power law increase of the superconducting $T_c\sim ω_D^{0.7}$ from a quantum critical point of charge-density-wave order triggered by nesting alterations. The results capture the key features shown by the proximity between the two type…
Eliashberg's foundational theory of superconductivity is based on the application of Migdal's approximation, which states that vertex corrections to first order electron-phonon scattering are negligible if the ratio between phonon and electron energy scales is small. The resulting theory incorporates the first Feynman diagrams for electron and phonon self-energies. However, the latter is most commonly neglected in numerical analyses. Here we provide an extensive study of full-bandwidth Eliashberg theory in two and three dimensions, where we include the full back reaction of electrons onto the …
The interplay between superconductivity and charge density waves (CDWs) under hole doping in cuprates is one of the central phenomena in condensed matter physics. Recently, CDWs are also observed in CaCuO$_2$-analogous nickelates RNiO$_2$ (R = La, Nd) but exhibit fundamentally different hole-doping-dependent behaviors compared to that in cuprates, raising a challenging question on its origin. In this article, we propose that electronic instability (EI) and moment-dependent electron-phonon coupling (MEPC), mainly contributed by Ni 3dx2-y2 and R 5dz2, respectively, may be the possible reasons fo…
The momentum and temperature dependence of the lifetimes of acoustic phonons in the elemental superconductors Pb and Nb was determined by resonant spin-echo spectroscopy with neutrons. In both elements, the superconducting energy gap extracted from these measurements was found to converge with sharp anomalies originating from Fermi-surface nesting (Kohn anomalies) at low temperatures. The results indicate electron many-body correlations beyond the standard theoretical framework for conventional superconductivity. A possible mechanism is the interplay between superconductivity and spin- or char…
The nonadiabatic electron-phonon corrections for the superconducting pairing are investigated for a specific tight-binding model corresponding to a 2d square lattice. This permits to investigate the role of various specific properties like the band filling, nesting effects and a realistic van Hove singularity on the superconducting effective pairing beyond Migdal's limit. The main results are: (i) Starting from a momentum independent electron-phonon coupling the nonadiabatic effects lead to an effective pairing which is strongly dependent on frequency and momentum. (ii) If instead the electron…
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…
In this paper, we present a simple method to model the curvature activated phonon softening in a 2D superconducting layer. The superconducting transition temperature Tc in the case of a 2D rectangular sheet, a hollow cylinder and a hollow sphere of one coherence length thickness is calculated by the quantum mechanical electron-phonon scattering matrix, and a series of collective lattice vibrations in the surface state. We will show that being extremely thin in a flat rectangular shape is not enough to significantly enhance the Tc through phonon softening. However, if a curvature is added, Tc c…
A strong electron-phonon interaction arises from the modulation of the superexchange interaction by phonons. As is studied in Phys. Rev. B 70, 184514 (2004), Cu-O bond stretching modes can be soft around (pm pi/a, 0) and (0, pm pi/a), with a the lattice constant of CuO_2 planes. In the critical region of SDW, where antiferromagnetic spin fluctuations are developed around nesting wave numbers Q of the Fermi surface, the stretching modes can also be soft around 2Q. Almost symmetric energy dependences of the 2Q component of the density of states, which are observed in the so called stripe and che…
High Tc superconductivity in heavy Rare Earth Hydrides: correlation between the presence of the f states on the Fermi surface, nesting and the value of Tc
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 condi…
It is shown that dynamical screening of the Coulomb interaction in LaCuO leads to low-energy electronic collective excitations in a small region around the c-axis, strongly mixing with interlayer phonons. The manifestation of such a phonon-plasmon scenario based on a nonadiabatic charge response is quantitatively supported by a realistic calculation of the frequency and wavevector dependent irreducible polarization part of the density response function. The latter is used within linear response theory to calculate the coupled mode dispersion in the main symmetry directions of the Brillouin zon…
We have performed a systematic photoemission study of the chemical potential shift as a function of carrier doping in a pnictide system based on BaFe$_2$As$_2$. The experimentally determined chemical potential shift is consistent with the prediction of a rigid band shift picture by the renormalized first-principle band calculations. This leads to an electron-hole asymmetry (EHA) in the Fermi surface (FS) nesting condition due to different effective masses for different FS sheets, which can be calculated from the Lindhard function of susceptibility. This built-in EHA from the band structure, wh…
We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the electronic and phononic degrees of freedom completely by modern ab-initio methods without involving approximations beyond the local density approximation. Using density functional perturbation theory we find a mean-field Peierls transition temperature of approx 40K which is an order of magnitude larger than the calculated superconducting transition temperatur…
We report measurements of the Fermi surface (FS) of the ternary phosphide SrFe$_2$P$_2$ using the de Haas-van Alphen effect. The calculated FS of this compound is very similar to SrFe$_2$As$_2$, the parent compound of the high temperature superconductors. Our data show that the Fermi surface is composed of two electron and two hole sheets in agreement with bandstructure calculations. Several of the sheets show strong c-axis warping emphasizing the importance of three-dimensionality in the non-magnetic state of the ternary pnictides. We find that the electron and hole pockets have a different t…
The Holstein Model (HM) describes the interaction between fermions and a collection of local (dispersionless) phonon modes. In the dilute limit, the phonon degrees of freedom dress the fermions, giving rise to polaron and bipolaron formation. At higher densities, the phonons mediate collective superconducting (SC) and charge density wave (CDW) phases. Quantum Monte Carlo (QMC) simulations have considered both these limits, but have not yet focused on the physics of more general phonon spectra. Here we report QMC studies of the role of phonon dispersion on SC and CDW order in such models. We qu…
Superconductive properties of the two-leg ladder compounds are studied theoretically. The antiferromagnetic fluctuations are considered because of the good nesting of the Fermi surfaces. The attractive interaction which is most likely due to the electron-phonon coupling is also taken into account. Under this circumstance, it is shown that the superconductivity has two sets of spin-triplet pairings. The gaps for both pairings have no node.
Based on first-principles lattice dynamics and electron-phonon coupling calculations, B2C sheet is predicted to be a two-dimensional (2D) phonon-mediated superconductor with a relatively high transition temperature (Tc). The electron-phonon coupling parameter calculated is 0.92, and it is mainly contributed by low frequency out-of-plane phonon modes and electronic states with a π character. When the Coulomb pseudopotential is set to 0.10, the estimated temperature Tc is 19.2 K. To be best of our knowledge, B2C is the first pristine 2D superconductor with a Tc higher than the boiling point of l…
We investigate a two-orbital model for iron-based superconductors to elucidate the effect of interplay between electron correlation and Jahn-Teller electron-phonon coupling by using the dynamical mean-field theory combined with the exact diagonalization method. When the intra- and inter-orbital Coulomb interactions, $U$ and $U'$, increase with $U=U'$, both the local spin and orbital susceptibilities, $χ_{s}$ and $χ_{o}$, increase with $χ_{s}=χ_{o}$ in the absence of the Hund's rule coupling $J$ and the electron-phonon coupling $g$. In the presence of $J$ and $g$, there are distinct two regimes…
We show using density functional calculations that quasi-one-dimensional K2Mo3As3, which is closely related to the K2Cr3As3 and has very similar superconducting properties, is not close to magnetism and has conventional s-wave electron-phonon superconductivity. This superconductivity is of multi-gap character due to different coupling on different Fermi surface sheets. This is discussed in relation to the properties of this family of quasi-one-dimensional pnictide superconductors. The results show that this family of superconductors provides a unique opportunity for studying the interplay of s…
The intriguing coexistence of the charge density wave (CDW) and superconductivity in SrPt$_2$As$_2$ and LaPt$_2$Si$_2$ has been investigated based on the {\it ab initio} density functional theory band structure and phonon calculations. We have found that the local split distortions Pt atoms in the [As-Pt-As] layers play an essential role in driving the five-fold supercell CDW instability as well as the phonon softening instability in SrPt$_2$As$_2$. By contrast, the CDW and phonon softening instabilities in LaPt$_2$Si$_2$ occur without split distortions of Pt atoms, indicating that the driving…
Charge-density-wave (CDW) order has long been interpreted as arising from a Fermi-surface instability in the parent metallic phase. While phonon-electron coupling has been suggested to influence the formation of CDW order in quasi-two-dimensional (quasi-2D) systems, the presumed dominant importance of Fermi-surface nesting remains largely unquestioned in quasi-1D systems. Here we show that phonon-electron coupling is also important for the CDW formation in a model quasi-1D system ZrTe$_3$. Our joint experimental and computational study reveals that particular lattice vibrational patterns posse…
We report measurements of the de Haas-van Alphen effect for single crystals of MgB$_2$, in magnetic fields up to 32 Tesla. In contrast to our earlier work, dHvA orbits from all four sheets of the Fermi surface were detected. Our results are in good overall agreement with calculations of the electronic structure and the electron-phonon mass enhancements of the various orbits, but there are some small quantitative discrepancies. In particular, systematic differences in the relative volumes of the Fermi surface sheets and the magnitudes of the electron-phonon coupling constants could be large eno…
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), while suppressing it in Al. We report first-principles investigations of the superconducting properties of dense Li, K and Al based on a recently proposed, parameter-free, method. Our results show an unprecedented agreement with experiments, assess the predictive power of the method over a wide range of densities and electron-phonon couplings, and provide predictions for K, where no experiments exist so far. More importa…
Quantitative Impact of Occupation Smearing Methods on Conventional Superconductivity: from Electronic Structure through Lattice Dynamics to Electron-Phonon Coupling
