We report the first-principles study on the H-intercalated Cr-based superconductor KCr$_3$As$_3$H$_x$. Our results show a paramagnetic ground state for KCr$_3$As$_3$H. The electronic structure consists of two quasi-one-dimensional (Q1D) Fermi-surfaces and one 3D Fermi-surface which are mainly contributed by Cr-d$_{z^2}$, d$_{x^2-y^2}$ and d$_{xy}$ orbitals. The bare electron susceptibility shows a $Γ$-centered imaginary peak, indicating possible ferromagnetic spin fluctuations. Upon moderate hole doping, the system undergoes a Lifshitz transition, which may enhance the Q1D feature of the system. The Bader charge analysis and electron localization functions reveal a strong bonding nature of hydrogen in KCr$_3$As$_3$H, which results in a nontrivial electron doping in KCr$_3$As$_3$H.
We report the charge doping of KCr$_3$As$_3$ via H intercalation. We show that the previously reported ethanol bath deintercalation of K$_2$Cr$_3$As$_3$ to KCr$_3$As$_3$ has a secondary effect whereby H from the bath enters the quasi-one-dimensional Cr$_6$As$_6$ chains. Furthermore, we find that - contrary to previous interpretations - the difference between non-superconducting as-grown KCr$_3$As$_3$ samples and superconducting hydrothermally annealed samples is not a change in crystallinity but due to charge doping, with the latter treatment increasing the H concentration in the CrAs tubes ef…
The recently synthesized air-insensitive hydrogen doped KCr$_3$As$_3$ superconductor has aroused great research interests. This material has, for the first time in the research area of the quasi-one-dimensional Cr-based superconductivity (SC), realized a tunability through charge doping, which will potentially significantly push the development of this area. Here based on the band structure from first-principle calculations, we construct a six-band tight-binding (TB) model equipped with multi-orbital Hubbard interactions, and adopt the random-phase-approximation approach to study the hydrogen-…
Gate-induced superconductivity at the surface of nanolayers of semiconducting transition metal dichalcogenides (TMDs) has attracted a lot of attention in recent years, thanks to the sizeable transition temperature, robustness against in-plane magnetic fields beyond the Pauli limit, and hints to a non-conventional nature of the pairing. A key information necessary to unveil its microscopic origin is the geometry of the Fermi surface hosting the Cooper pairs as a function of field-effect doping, which is dictated by the filling of the inequivalent valleys at the K/K$^{\prime}$ and Q/Q$^{\prime}$…
A comprehensive first principles study on the electronic topological transition in a number of 122 family of Fe based superconductors is presented. Doping as well as temperature driven Lifshitz transitions are found from first principles simulations in a variety of Fe based superconductors that are consistent with experimental findings. In all the studied compounds the Lifshitz transitions are consistently found to occur at a doping concentration where superconductivity is highest and magnetism disappears. Systematically, the Lifshitz transition occurs in the electron Fermi surfaces for hole d…
In the iron-based superconductors, understanding the relation between superconductivity and electronic structure upon doping is crucial for exploring the pairing mechanism. Recently it was found that in iron selenide (FeSe), enhanced superconductivity (Tc over 40K) can be achieved via electron doping, with the Fermi surface only comprising M-centered electron pockets. Here by utilizing surface potassium dosing, scanning tunneling microscopy/spectroscopy (STM/STS) and angle-resolved photoemission spectroscopy (ARPES), we studied the electronic structure and superconductivity of (Li0.8Fe0.2OH)Fe…
We show that only a few percentage of Sn doping at the Ba site on BaFe$_2$As$_2$, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d$_{xy}$ band of Fe undergoes electron like transition due to 4\% Sn doping. Lifshitz transition is found in BaFe$_2$As$_2$ system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe$_2$As$_2$, CaFe$_2$As$_2$. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in …
By partially doping Pb to effectively suppress the superstructure in single-layered cuprate Bi2Sr2CuO6+δ(Pb-Bi2201) and annealing them in vacuum or in high pressure oxygen atmosphere, a series of high quality Pb-Bi2201 single crystals are obtained with Tc covering from 17 K to non-supercondcuting in the overdoped region. High resolution angle resolved photoemission spectroscopy (ARPES) measurements are carried out on these samples to investigate the evolution of the Fermi surface topology with doping in the normal state. Clear and complete Fermi surface are observed and quantitatively analyzed…
We report a fine tuned doping study of strongly overdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ single crystals using electronic Raman scattering. Combined with theoretical calculations, we show that the doping, at which the normal state pseudogap closes, coincides with a Lifshitz quantum phase transition where the active hole-like Fermi surface becomes electron-like. This conclusion suggests that the microscopic cause of the pseudogap is sensitive to the Fermi surface topology. Furthermore, we find that the superconducting transition temperature is unaffected by this transition, demonstrating that th…
The Fermi surface can be changed by different external conditions like, e.g., pressure or doping. It can lead to a change in the Fermi surface topology, called as the Lifshitz transition. Here, we briefly describe the Lifshitz transitions induced by the external magnetic field in a one-dimensional optical lattice and iron-based superconductors. We also discuss physical consequences emerging from these transitions.
Crossover in the magnetic response of single-crystalline Ba$_{1-x}$K$_x$Fe$_2$As$_2$ and Lifshitz critical point evidenced by Hall effect measurements
本文报道了高质量Ba $_{1-x}$ K $_x$ Fe $_2$ As $_2$（$0.13 \leq x \leq 1$）单晶的磁化率$χ(T)$和霍尔系数$R_H$的掺杂演变。研究发现，随着K含量的增加，Ba $_{1-x}$ K $_x$ Fe $_2$ As $_2$化合物的正常磁化率从未掺杂和欠掺杂样品中的线性$T$依赖性转变为过掺杂样品中的KFe $_2$ As $_2$型磁响应。欠掺杂样品的霍尔系数$R_H$ =0.22，显示出自旋密度波转变温度$T_{SDW}$以上的快速增加。在$T_{SDW}$以下，它缓慢增加。最佳掺杂和轻微过掺杂样品（$0.34 \leq x \leq 0.65$）的$R_H$在150 K以下表现出较弱的温度依赖性和饱和趋势。然而，K重过掺杂样品的$R_H$（$0.80 \leq x \leq 1$）在低于150 K时迅速增加。同时，霍尔角$cot θ_H$在掺杂范围$0.22 \leq x \leq 0.55$内显示凹的温度依赖性，而在掺杂范围$0.65 \leq x \leq 1$内变为凸的温度依赖性。这种剧烈的变化与在临界掺杂$x$ =0.80附近发生的Lifshitz转变相吻合，其中ARPES测量证实了Ba $_{1-x}$ K $_x$ Fe $_2$ As $_2$系统中的电子袋随着过量空穴掺杂而消失。在Ba-$_{1-x}$-…
The topology of the Fermi surface of an extended $d-p$ Hubbard model is investigated using the Green's function technique in a n-pole approximation. The effects of the $d-p$ hybridization on the Fermi surface are the main focus in the present work. Nevertheless, the effects of doping, Coulomb interaction and hopping to second-nearest-neighbors on the Fermi surface, are also studied. Particularly, it is shown that the crossover from hole-like to electron-like Fermi surface (Lifshitz transition) is deeply affected by the $d-p$ hybridization. Moreover, the pseudogap present in the low doping regi…
We obtain the exact low-energy spectrum of two mobile holes in a t-J model for an isolated layer in an iron-pnictide superconductor. The minimum d xz and d yz orbitals per iron atom are included, with no hybridization between the two. After tuning the Hund coupling to a putative quantum critical point (QCP) that separates a commensurate spin-density wave from a hidden-order antiferromagnet at half filling, we find an s-wave hole-pair groundstate and a d-wave hole-pair excited state. Near the QCP, both alternate in sign between hole Fermi surface pockets at the Brillouin zone center and emergen…
Consistent picture of the octet-nodal gap and its evolution with doping in heavily overdoped Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$
基于自旋涨落机制研究了重掺杂Ba $_{1-x}$ K $_{x}$ Fe $_{2}$ As $_{2}$的对对称性.统一地解释了超导能隙的奇异八隅节点和最近实验观察到的带隙随掺杂的异常演化。由于费米能级接近于平带，我们证明了电子在费米面上的散射是导致自旋无公度涨落的主要原因，从而导致了费米面依赖的多能隙结构.此外，我们发现，$d$波配对状态将占上风的s波配对状态附近的Lifshitz转变点。
The origin of enhanced superconductivity over 50 K in the recently discovered FeSe monolayer films grown on SrTiO$_{3}$ (STO), as compared to 8 K in bulk FeSe, is intensely debated. As with the ferrochalcogenides A$_{x}$Fe$_{2-y}$Se$_{2}$ and potassium doped FeSe, which also have a relatively high superconducting critical temperature ($T_c$), the Fermi surface (FS) of the FeSe/STO monolayer films is free of hole-like FS, suggesting that a Lifshitz transition by which these hole FSs vanish may help increasing $T_c$. However, the fundamental reasons explaining this increase of $T_c$ remain uncle…
Motivated by the recent observations of small Fermi energies and comparatively large superconducting gaps, present also on bands not crossing the Fermi energy (incipient bands) in iron-based superconductors, we analyse the doping evolution of superconductivity in a four-band model across the Lifshitz transition including BCS-BEC crossover effects on the shallow bands. Similar to the BCS case we find that with hole doping the phase difference between superconducting order parameters of the hole bands changes from $0$ to $π$ through an intermediate $s+is$ state breaking time-reversal symmetry. T…
Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La$_3$Ni$_2$O$_7$
M. N. Mikheev Institute of Metal Physics, Russian Academy of Sciences（俄罗斯科学院 M.N. 米凯耶夫金属物理研究所）；Institute of Physics and Technology, Ural Federal University（乌拉尔联邦大学物理与技术研究所）
In high-temperature cuprate superconductors, the anti-ferromagnetic spin fluctuations are thought to have a very important role in naturally producing an attractive interaction between the electrons in the $d$-wave channel. The connection between superconductivity and spin fluctuations is expected to be especially consequential at the overdoped end point of the superconducting dome. In some materials, that point seems to coincide with a Lifshitz transition, where the Fermi surface changes from the hole-like centered at ($π, π$) to the electron-like, centered at the $Γ$ point causing a loss of …
Hund's coupling assisted orbital-selective superconductivity in Ba1-xKxFe2As2
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料能源科学研究所，SLAC国家加速器实验室）；Geballe Laboratory for Advanced Materials, Department of Applied Physics and Physics, Stanford University（斯坦福大学应用物理与物理系，Geballe先进材料实验室）；Department of Applied Physics, Stanford University（斯坦福大学应用物理系）；Department of Applied Physics, KTH-Royal Institute of Technology（瑞典皇家理工学院应用物理系）；National Institute of Advanced Industrial Science and Technology (AIST)（日本产业技术综合研究所）；Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory（SLAC国家加速器实验室斯坦福同步辐射光源）；Department of Material Science, Stanford University（斯坦福大学材料科学系）
A series of recent experiments have demonstrated robust superconductivity in magic-angle twisted trilayer graphene (TTG). In particular, a recent work by Cao et al. (arxiv:2103.12083) studies the behavior of the superconductor in an in-plane magnetic field and out-of-plane displacement field, finding that the superconductor is unlikely to be spin-singlet. This work also finds that at high magnetic fields and a smaller range of dopings and displacement fields, it undergoes a transition to a distinct field-induced superconducting state. Inspired by these results, we develop an understanding of s…
The Fermi surface pockets that lie at the corner of the two-iron Brillouin zone in heavily electron-doped iron selenide superconductors are accounted for by an extended Hubbard model over the square lattice of iron atoms that includes the principal 3d xz and 3d yz orbitals. At half filling, and in the absence of intra-orbital next-nearest neighbor hopping, perfect nesting between electron-type and hole-type Fermi surfaces at the the center and at the corner of the one-iron Brillouin zone is revealed. It results in hidden magnetic order in the presence of magnetic frustration within mean field …
Signatures of quantum criticality in hole-doped and chemically pressurized EuFe_2As_2 single crystals
通过测量热电势$S(T)$和电阻率$ρ(T)$，研究了$_x$ Eu $_{1-x}$ Fe $_2$ As $_2$和EuFe $_2$（As $_{1-y}$ P $_y$）$_2$单晶中空穴掺杂和化学压力（等价掺杂）的效应.掺杂后$S(T)$的演变表明，在临界值$x_{\mathrm{cr}}=0.3$和$y_{\mathrm{cr}}=0.21$，分别电子配置的急剧变化，自旋密度波跃迁被完全抑制和超导性（SC）出现。对于化学压力的情况下，与已发表的ARPES测量结果的比较表明，在$y_{cr}$的Lifshitz转变。温度依赖性$S(T)/T\propto \log T$和$Δρ\propto T$观察到的正常状态以上的SC过渡建议在这两个系统中的量子临界。
We present a theoretical study of the effect of electron-electron interactions and Sr doping on the electronic structure of infinite-layer (Nd,Sr)NiO$_2$ using the density functional+dynamical mean-field theory approach. In particular, we explore the impact of epitaxial compressive strain that experience (Nd,Sr)NiO$_2$ films on the electronic properties, magnetic correlations, and exchange couplings. Our results reveal the crucial importance of orbital-dependent correlation effects in the Ni $3d$ shell of Sr-doped NdNiO$_2$. Upon doping with Sr, it undergoes a Lifshitz transition which is acco…
Recent experiments have reported the emergence of high temperature superconductivity with critical temperature $T_c$ between 43K and 123K in a potassium doped aromatic hydrocarbon para-Terphenyl or p-Terphenyl. This achievement provides the record for the highest Tc in an organic superconductor overcoming the previous record of Tc=38 K in Cs3C60 fulleride. Here we propose that the driving mechanism is the quantum resonance between superconducting gaps near a Lifshitz transition which belongs to the class of Fano resonances called shape resonances. For the case of p-Terphenyl our numerical solu…
Simultaneous emergence of superconductivity, inter-pocket scattering and nematic fluctuation in potassium-coated FeSe superconductor
超导性起源于电子配对。因此，费米面上的配对沟道和配对胶是理解超导体的两个关键问题。最近，在电子掺杂的FeSe超导体中发现了超过40 K的高温超导性，包括K $_x$ Fe $_{2-y}$ Se $_2$、Li $_{0.8}$ Fe $_{0.2}$ OHFeSe和单层FeSe薄膜。然而，它们的配对机制仍然存在争议。本文研究了包钾FeSe单晶电子结构的系统演化。通过在样品表面上原位蒸发钾来精确控制掺杂水平。我们发现当费米面的Lifshitz跃迁使两个电子袋之间的袋间散射打开时，超导性就出现了。在相同的掺杂浓度下，电子有序度显著降低，在较宽的掺杂范围内，电子有序度仍有较大的涨落。我们的研究结果表明，在电子掺杂的FeSe超导体的超导电性，袋间散射，和涨落之间的潜在的相关性。
It is known that iron selenide superconductors exhibit unique characteristics distinct from iron pnicitides, especially in the electron-doped region. However, acomprehensive study of continuous carrier doping ang the corresponding crystal structures of FeSe is still lacking, mainly due to the difficulties in controlling the carrier density in bulk materials. Here, we report the successful synthesis of a new family of bulk Lix(C3H10N2)0.37FeSe, which features a continue superconducting dome harboring Lifshitz transition within the wide range of 0.06~0.68. We demonstrate that with electron-doped…
Angle-resolved photoemission spectroscopy (ARPES) reveals effects of electron doping, which is realized by Co and Ni substitution for Fe in FeTe$_{1-y}$Se$_{y}$ (y$\sim$0.35) superconductor. The data show consistent band shifts as well as expansion and shrinking of electron and hole Fermi surface, respectively. Doping of either element leads to a Lifshitz transition realized as a removal of one or two hole pockets. This explains qualitatively a complex behavior of Hall coefficient observed before [Bezusyy, et al., Phys. Rev. B 91, 100502 (2015)], including change of sign with doping, which tak…
Gated molybdenum disulphide (MoS2) exhibits a rich phase diagram upon increasing electron doping, including a superconducting phase, a polaronic reconstruction of the bandstructure, and structural transitions away from the 2H polytype. The average time between two charge-carrier scattering events - the scattering lifetime - is a key parameter to describe charge transport and obtain physical insight in the behavior of such a complex system. In this work, we combine the solution of the Boltzmann transport equation (based on ab-initio density functional theory calculations of the electronic bands…
Orbital selective correlations between nesting/scattering/Lifshitz transition and the superconductivity in AFe1-xCoxAs (A=Li, Na)
铁磷属元素化物的超导电性与其电子结构之间的关系至今仍是一个谜。在这里，通过角分辨光电子能谱测量，我们表明，这种相关性是相当明显的AFe $_{1-x}$ Co $_x$ As（A=Li，Na），但只有在人们意识到，他们是轨道选择性。我们发现费米面嵌套对超导性有增强作用，但仅限于$d_{xz}/d_{yz}$费米面之间，而对于$d_{xy}$轨道，即使接近完美的费米面嵌套也不能诱导超导性.此外，当$d_{xz}/d_{yz}$空穴袋下沉到费米能级以下并演化为电子袋时，超导性被完全抑制。我们的结果建立了铁基超导体中费米学与超导电性之间的轨道选择关系，并证实了$d_{xz}/d_{yz}$轨道的关键作用。此外，在区域中心附近，我们发现基于$d_{xz}/d_{yz}$的能带比基于$d_{xy}$的能带对杂质散射的敏感性低得多，这解释了铁基超导体中对重掺杂的鲁棒超导性。
Exact Nagaoka-to-spiral transition in the doped infinite-U triangular lattice
Department of Physics and Astronomy, University of Tennessee（田纳西大学物理与天文系）；Min H. Kao Department of Electrical Engineering and Computer Science, University of Tennessee（田纳西大学明浩高电气与计算机工程系）；Shull Wollan Center, Oak Ridge National Laboratory（橡树岭国家实验室肖尔-沃伦中心）
We study the effects of Kohn anomalies on the superconducting properties in electron- and hole-doped cases of monolayer blue phosphorene, considering both adiabatic and non-adiabatic phonon dispersions using first-principles calculations. We show that the topology of the Fermi surface is crucial for the formation of Kohn anomalies of doped blue phosphorene. By using the anisotropic Eliashberg formalism, we further carefully consider the temperature dependence of the non-adiabatic phonon dispersions. In cases of low hole densities, strong electron-phonon coupling leads to a maximum critical tem…
Weak Topological Insulators and Composite Weyl Semimetals: $β$-Bi$_{4}$X$_{4}$ (X=Br, I)
虽然强拓扑绝缘体（STI）在理论预测后不久就在实验上实现了，但弱拓扑绝缘体（WTI）尚未得到明确的证实。一个主要的障碍是缺乏明显的天然卵裂表面来测试WTI的表面选择性标志。通过一个新的方案，我们发现Bi $_{4}$ X $_{4}$（X=Br，I），无论是稳定的还是以前合成的，都可以是具有两个自然解理面的WTI，其中两个各向异性的Dirac锥分别稳定和湮灭.我们进一步发现电荷掺杂下的四个表面态Lifshitz转变和单轴应变下的两个体拓扑相变。在WTI-STI转变附近，出现了一种新的外尔半金属相，即费米弧一般出现在两个解理面上，而费米圆只出现在一个选定的解理面上。
Dispersionless energy bands are a peculiar property gathering increasing attention for the emergence of novel photonic, magnetic and electronic properties. Here we report the first observation of a graphene superstructure n-doped up to the Lifshitz transition and exhibiting a flat band, obtained by ordered Erbium intercalation between a single layer graphene and SiC(0001). STM experiments reveal large graphene areas characterized by a long-range ordered hexagonal superstructure with a lattice parameter of 1.40 nm, rotated by 19 degrees with respect to the original lattice. Angle Resolved Photo…
While recent experiments have found that at optimum doping for the highest critical temperature in HgBa$_2$CuO$_{4+y}$ (Hg1201) the oxygen interstitials (O-i) are not homogeneously distributed but form one-dimensional atomic wires, there are no available information of its electronic structure considering self-organized O-i atomic wires. Here we report the calculated electronic structure of HgBa$_2$CuO$_{4+y}$ where oxygen interstitials form atomic wires along (1,0,0) crystal direction in the Hg layer. We find that at optimum doping for superconductivity the chemical potential is tuned near an…
Recently a phonon exchange d - wave pairing mechanism in cuprates was proposed. The phonons are the lateral apical oxygen atoms vibrations. They generate the attractive pairing potential peaked at X point of the Brillouin zone, V (k) = exp [-2kda], where da is distance from the CuO planes. The model explains a rather paradoxical well known negative correlation of the optimal doping critical temperature Tcmax with da and increase of Tcmax with pressure. However the large disparities in Tcmax, especially in one - layer cuprate superconductors, from 39K for La2-xSrxCuO4, to 95K for HgBa2CuO4+x, c…
Berg, Metlitski and Sachdev, Science 338, 1606 (2012), have shown that the exchange of hidden spin fluctuations by conduction electrons with two orbitals can result in high-temperature superconductivity in copper-oxide materials. We introduce a similar model for high-temperature iron-selenide superconductors that are electron doped. Conduction electrons carry the minimal 3d xz and 3d yz iron-atom orbitals. Low-energy hidden spin fluctuations at the checkerboard wavevector Q_AF result from nested Fermi surfaces at the center and at the corner of the unfolded (one-iron) Brillouin zone. Magnetic …
Herewith, we review the available experimental data of thermoelectric transport properties of iron-based superconductors and parent compounds. We discuss possible physical mechanisms into play in determining the Seebeck effect, from whence one can extract information about Fermi surface reconstruction and Lifshitz transitions, multiband character, coupling of charge carriers with spin excitations and its relevance in the unconventional superconducting pairing mechanism, nematicity, quantum critical fluctuations close to the optimal doping for superconductivity, correlation. Additional informat…
We report muon spin rotation experiments on the magnetic penetration depth lambda and the temperature dependence of lambda^{-2} in the over-doped Fe-based high-temperature superconductor (Fe-HTS) Ba_{1-x}Rb_ xFe_2As_2 (x = 0.65) studied at ambient and under hydrostatic pressures up to p = 2.3 GPa. We find that in this system lambda^{-2}(T) is best described by d-wave scenario. This is in contrast to the case of the optimally doped x = 0.35 system which is known to be a nodeless s^{+-}-wave superconductor. This suggests that the doping induces the change of the pairing symmetry from s^{+-} to d…
We report the crystal structure, superconductivity and normal state properties of two iron-based materials, Li0.15(C3H10N2)0.32FeSe(P-4) and Lix(C3H10N2)0.32FeSe(P4/nmm, 0.25<x<0.4) with superconducting transition temperature from 40~46K. The determined crystal structures revealed a coupling between Li concentration and the oritation of 1,2-Diaminopropane molecules within the hyper expanded FeSe layers. Further fitting on resistivity in terms of the Lawence-Doniach model suggests the two superconductors belong to the quasi-two dimonsional system. With increasing temperature, a differences in c…
Layers of transition metal dichalcogenides (TMDs) combine the enhanced effects of correlations associated with the two-dimensional limit with electrostatic control over their phase transitions by means of an electric field. Several semiconducting TMDs, such as MoS$_2$, develop superconductivity (SC) at their surface when doped with an electrostatic field, but the mechanism is still debated. It is often assumed that Cooper pairs reside only in the two electron pockets at the K/K' points of the Brillouin Zone. However, experimental and theoretical results suggest that a multi-valley Fermi surfac…
