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Correlation driven phonon anomalies in bulk FeSe 大块FeSe中相关驱动声子异常
Pub Date : 2020-10-05 DOI: 10.1103/physrevb.102.241108
G. Khanal, K. Haule
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states. We show that Density Functional Theory (DFT)+ embedded Dynamical Mean-Field Theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very good agreement with available X-ray data and nuclear inelastic scattering. This benchmark between eDMFT and experiment will be important for data science-driven material design, in which DFT is being replaced by beyond DFT methods.
我们研究了铁超导体FeSe的晶格动力学,并解决了正确描述金属系统中波动磁矩对声子色散和态声子密度的重要性这一基本问题。我们证明了密度泛函理论(DFT)+嵌入式动力平均场理论(eDMFT)泛函方法,它真正捕获了波动的局部矩,在很大程度上消除了DFT描述相关金属系统晶格动力学的缺陷,并且预测声子色散和声子态密度与现有的x射线数据和核非弹性散射非常吻合。eDMFT和实验之间的基准对于数据科学驱动的材料设计非常重要,其中DFT正在被DFT之外的方法所取代。
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引用次数: 0
Possible multiorbital ground state in CeCu2Si2 CeCu2Si2中可能的多轨道基态
Pub Date : 2020-10-05 DOI: 10.1103/physrevb.102.245146
A. Amorese, A. Marino, M. Sundermann, Kai Chen, Zhiwei Hu, T. Willers, F. Choueikani, P. Ohresser, J. Herrero‐Martín, S. Agrestini, C. Chen, Hong‐ji Lin, M. Haverkort, S. Seiro, C. Geibel, F. Steglich, L. Tjeng, G. Zwicknagl, A. Severing
The crystal-field ground state wave function of CeCu$_2$Si$_2$ has been investigated with linear polarized $M$-edge x-ray absorption spectroscopy from 250mK to 250K, thus covering the superconducting ($T_{text{c}}$=0.6K), the Kondo ($T_{text{K}}$$approx$20K) as well as the Curie-Weiss regime. The comparison with full-multiplet calculations shows that the temperature dependence of the experimental linear dichroism is well explained with a $Gamma_7^{(1)}$ crystal-field ground-state and the thermal population of excited states at around 30meV. The crystal-field scheme does not change throughout the entire temperature range thus making the scenario of orbital switching unlikely. Spectroscopic evidence for the presence of the Ce 4$f^0$ configuration in the ground state is consistent with the possibility for a multi-orbital character of the ground state. We estimate from the Kondo temperature and crystal-field splitting energies that several percents of the higher lying $Gamma_6$ state and $Gamma_7^{(2)}$ crystal-field states are mixed into the primarily $Gamma_7^{(1)}$ ground state. This estimate is also supported by re-normalized band-structure calculations that uses the experimentally determined crystal-field scheme.
用线性极化$M$边x射线吸收光谱研究了CeCu $_2$ Si $_2$的晶体场基态波函数,从250mK到250K,从而覆盖了超导($T_{text{c}}$ =0.6K),近道($T_{text{K}}$$approx$ 20K)以及居里-魏斯区。与全倍数计算的比较表明,用$Gamma_7^{(1)}$晶体场基态和30meV左右激发态的热居能很好地解释实验线性二色性的温度依赖性。晶体场方案在整个温度范围内不会改变,从而使轨道切换的情况不太可能发生。在基态中存在ce4 $f^0$结构的光谱证据与基态的多轨道特征的可能性是一致的。根据近藤温度和晶体场分裂能,我们估计有百分之几的较高的$Gamma_6$状态和$Gamma_7^{(2)}$晶体场状态混合到主要的$Gamma_7^{(1)}$基态中。这一估计也得到了使用实验确定的晶体场方案的再归一化带结构计算的支持。
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引用次数: 7
Gauging the Kitaev chain 测量基塔耶夫链
Pub Date : 2020-10-01 DOI: 10.21468/SciPostPhys.10.6.148
Umberto Borla, R. Verresen, Jeet Shah, S. Moroz
We gauge the fermion parity symmetry of the Kitaev chain. While the bulk of the model becomes an Ising chain of gauge-invariant spins in a tilted field, near the boundaries the global fermion parity symmetry survives gauging, leading to local gauge-invariant Majorana operators. In the absence of vortices, the Higgs phase exhibits fermionic symmetry-protected topological (SPT) order distinct from the Kitaev chain. Moreover, the deconfined phase can be stable even in the presence of vortices. We also undertake a comprehensive study of a gently gauged model which interpolates between the ordinary and gauged Kitaev chains. This showcases rich quantum criticality and illuminates the topological nature of the Higgs phase. Even in the absence of superconducting terms, gauging leads to an SPT phase which is intrinsically gapless due to an emergent anomaly.
我们测量了基塔耶夫链的费米子宇称对称性。当模型的大部分变成倾斜场中标准不变自旋的伊辛链时,在边界附近,全局费米子奇偶对称性在测量中幸存下来,导致局部标准不变马约拉纳算子。在没有涡旋的情况下,希格斯相表现出与基塔耶夫链不同的费米子对称保护拓扑(SPT)秩序。此外,即使在存在涡的情况下,所定义的相位也是稳定的。我们还承担了一个温和的测量模型,其中插入普通和测量基塔耶夫链之间的全面研究。这展示了丰富的量子临界性,并阐明了希格斯相的拓扑性质。即使在没有超导项的情况下,由于出现异常,测量也会导致SPT相本质上是无间隙的。
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引用次数: 13
Matrix product state recursion methods for computing spectral functions of strongly correlated quantum systems 计算强相关量子系统谱函数的矩阵积态递推方法
Pub Date : 2020-10-01 DOI: 10.1103/PHYSREVB.103.125142
Yifan Tian, S. White
We present a method for extrapolation of real-time dynamical correlation functions which can improve the capability of matrix product state methods to compute spectral functions. Unlike the widely used linear prediction method, which ignores the origin of the data being extrapolated, our recursion methods utilize a representation of the wavefunction in terms of an expansion of the same wavefunction and its translations at earlier times. This recursion method is exact for a noninteracting Fermi system. Surprisingly, the recursion method is also more robust than linear prediction at large interaction strength. We test this method on the Hubbard two-leg ladder and present more accurate results for the spectral function than previous studies.
提出了一种实时动态相关函数的外推方法,提高了矩阵积状态法计算谱函数的能力。与广泛使用的线性预测方法不同,线性预测方法忽略了外推数据的起源,我们的递归方法利用了波函数的表示形式,即相同波函数的展开及其在早期的平移。这种递归方法对非相互作用的费米系统是精确的。令人惊讶的是,在大的相互作用强度下,递归方法也比线性预测更具鲁棒性。我们在哈伯德两腿梯上测试了这种方法,并给出了比以往研究更准确的谱函数结果。
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引用次数: 5
Exact Self-Consistent Effective Hamiltonian Theory 精确自洽有效哈密顿理论
Pub Date : 2020-10-01 DOI: 10.31219/osf.io/547gj
Xindong Wang
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework, and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally-disordered systems, symmetric and asymmetric Hubbard dimers, and the corresponding lattice models. The single fermion excitation spectra show a persistent gap due to the fermionic-entanglement-induced pairing condensate. For disordered systems, the density of states at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase. A sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half-filling and doped case suggests that the quantum phase transition between the antiferromagnetic and superconducting phases is continuous.
我们提出了一个广义变分费米子多体波函数,它产生一个二次型的有效哈密顿量,然后可以精确求解。该理论可以在密度泛函理论框架内构造,并提出了一种求解精确密度泛函理论的自洽方案。我们将该理论应用于结构无序系统、对称和非对称哈伯德二聚体以及相应的晶格模型。单费米子激发谱由于费米子纠缠诱导的对凝聚而显示出持久的间隙。对于无序系统,间隙边缘的态密度在热力学极限下发散,表明是一个拓扑有序的相。由于间隙不依赖于系统的温度,预测了尖锐的共振。对于对称的Hubbard模型,半填充和掺杂情况下的间隙表明反铁磁相和超导相之间的量子相变是连续的。
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引用次数: 2
Competition of spinon Fermi surface and heavy Fermi liquid states from the periodic Anderson to the Hubbard model 从周期Anderson模型到Hubbard模型的自旋子费米表面和重费米液态的竞争
Pub Date : 2020-10-01 DOI: 10.1103/PHYSREVB.103.085128
Chuan-yu Chen, I. Sodemann, P. Lee
We study a model of correlated electrons coupled by tunnelling to a layer of itinerant metallic electrons, which allows to interpolate from a frustrated limit favorable to spin liquid states to a Kondo-lattice limit favorable to interlayer coherent heavy metallic states. We study the competition of the spinon fermi surface state and the interlayer coherent heavy Kondo metal that appears with increasing tunnelling. Employing a slave rotor mean-field approach, we obtain a phase diagram and describe two regimes where the spin liquid state is destroyed by weak interlayer tunnelling, (i) the Kondo limit in which the correlated electrons can be viewed as localized spin moments and (ii) near the Mott metal-insulator-transition where the spinon fermi surface transitions continuously into a Fermi liquid. We study the shape of LDOS spectra of the putative spin liquid layer in the heavy fermi liquid phase and describe the temperature dependence of its width arising from quasiparticle interactions and disorder effects throughout this phase diagram, in an effort to understand recent STM experiments of the candidate spin liquid 1T-TaSe$_2$ residing on metallic 1H-TaSe$_2$. Comparison of the shape and temperature dependence of the theoretical and experimental LDOS suggest that this system is either close to the localized Kondo limit, or in an intermediate coupling regime where the Kondo coupling and the Heisenberg exchange interaction are comparable.
我们研究了一个通过隧道耦合到一层流动金属电子的相关电子模型,该模型允许从有利于自旋液态的受挫极限插值到有利于层间相干重金属态的近道晶格极限。我们研究了自旋费米表面态与层间相干重近藤金属的竞争,这种竞争随着隧穿的增加而出现。采用从转子平均场方法,我们得到了一个相图,并描述了两种自旋液态被弱层间隧穿破坏的状态,(i)在Kondo极限,相关电子可以被视为局域自旋矩,(ii)在Mott金属-绝缘体-跃迁附近,自旋子费米表面连续跃迁到费米液体。我们研究了重费米液相中假定的自旋液体层的LDOS光谱形状,并描述了准粒子相互作用和无序效应对其宽度的温度依赖性,以理解最近在金属1H-TaSe$_2$上的候选自旋液体1T-TaSe$_2$的STM实验。理论和实验LDOS的形状和温度依赖性的比较表明,该系统要么接近局域近藤极限,要么处于近藤耦合和海森堡交换相互作用可比较的中间耦合状态。
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引用次数: 8
On non-canonical degrees of freedom 关于非规范自由度
Pub Date : 2020-09-30 DOI: 10.21468/SCIPOSTPHYS.10.3.075
Eoin Quinn
Non-canonical degrees of freedom provide one of the most promising routes towards characterising a range of important phenomena in condensed matter physics. Potential candidates include the pseudogap regime of the cuprates, heavy-fermion behaviour, and also indeed magnetically ordered systems. Nevertheless it remains an open question whether non-canonical algebras can in fact provide legitimate quantum degrees of freedom. In this manuscript we survey progress made on this topic, complementing distinct approaches so as to obtain a unified description. In particular we obtain a novel closed-form expression for a self-energy-like object for non-canonical degrees of freedom. We further make a resummation of density correlations to obtain analogues of the RPA and GW approximations commonly employed for canonical degrees of freedom. We discuss difficulties related to generating higher-order approximations which are consistent with conservation laws, which represents an outstanding issue. We also discuss how the interplay between canonical and non-canonical degrees of freedom offers a useful paradigm for organising the phase diagram of correlated electronic behaviour.
非规范自由度为描述凝聚态物理中一系列重要现象提供了最有前途的途径之一。潜在的候选者包括铜酸盐的赝隙制度,重费米子的行为,以及确实的磁有序系统。然而,非正则代数是否能提供合理的量子自由度仍然是一个悬而未决的问题。在这篇手稿中,我们调查了在这个主题上取得的进展,补充了不同的方法,以便获得统一的描述。特别地,我们得到了非正则自由度下类自能物体的一个新颖的封闭表达式。我们进一步对密度相关性进行恢复,以获得通常用于规范自由度的RPA和GW近似的类似物。我们讨论了与产生符合守恒定律的高阶近似有关的困难,这是一个突出的问题。我们还讨论了规范自由度和非规范自由度之间的相互作用如何为组织相关电子行为的相图提供了有用的范例。
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引用次数: 2
Precise control of Jeff=12 magnetic properties in Sr2IrO4 epitaxial thin films by variation of strain and thin film thickness 通过改变应变和薄膜厚度精确控制Sr2IrO4外延薄膜的Jeff=12磁性能
Pub Date : 2020-09-28 DOI: 10.1103/physrevb.102.214402
S. Geprägs, B. Skovdal, M. Scheufele, M. Opel, D. Wermeille, P. Thompson, A. Bombardi, V. Simonet, S. Grenier, P. Lejay, G. Chahine, D. Quintero-Castro, R. Gross, D. Mannix
We report on a comprehensive investigation of the effects of strain and film thickness on the structural and magnetic properties of epitaxial thin films of the prototypal $J_mathrm{eff}=1/2$ compound Sr$_2$IrO$_4$ by advanced X-ray scattering. We find that the Sr$_2$IrO$_4$ thin films can be grown fully strained up to a thickness of 108 nm. By using X-ray resonant scattering, we show that the out-of-plane magnetic correlation length is strongly dependent on the thin film thickness, but independent of the strain state of the thin films. This can be used as a finely tuned dial to adjust the out-of-plane magnetic correlation length and transform the magnetic anisotropy from two-dimensional (2D) to three-dimensional (3D) behavior by incrementing film thickness. These results provide a clearer picture for the systematic control of the magnetic degrees of freedom in epitaxial thin films of Sr$_2$IrO$_4$ and bring to light the potential for a rich playground to explore the physics of $5d$-transition metal compounds.
本文采用先进的x射线散射技术,全面研究了应变和薄膜厚度对原型$J_ mathm {eff}=1/2$化合物Sr$_2$IrO$_4$外延薄膜结构和磁性的影响。我们发现Sr$_2$IrO$_4$薄膜可以完全应变生长到108 nm的厚度。通过x射线共振散射,我们发现面外磁相关长度与薄膜厚度密切相关,而与薄膜的应变状态无关。这可以作为一个微调表盘来调节面外磁相关长度,并通过增加薄膜厚度将磁各向异性从二维(2D)转变为三维(3D)行为。这些结果为Sr$_2$IrO$_4$外延薄膜的磁性自由度的系统控制提供了更清晰的图像,并为探索$5d$过渡金属化合物的物理学提供了丰富的平台。
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引用次数: 1
Magnetic field dependence of low-energy magnons, anisotropic heat conduction, and spontaneous relaxation of magnetic domains in the cubic helimagnet ZnCr2Se4 ZnCr2Se4中低能磁振子的磁场依赖性、各向异性热传导和磁畴的自发弛豫
Pub Date : 2020-09-28 DOI: 10.1103/physrevb.102.184431
D. Inosov, Y. Onykiienko, Y. Tymoshenko, A. Akopyan, D. Shukla, N. Prasai, M. Doerr, D. Gorbunov, S. Zherlitsyn, D. Voneshen, M. Boehm, V. Tsurkan, V. Felea, A. Loidl, J. Cohn
Anisotropic low-temperature properties of the cubic spinel helimagnet ZnCr2Se4 in the single-domain spin-spiral state are investigated by a combination of neutron scattering, thermal conductivity, ultrasound velocity, and dilatometry measurements. In an applied magnetic field, neutron spectroscopy shows a complex and nonmonotonic evolution of the spin-wave spectrum across the quantum-critical point that separates the spin-spiral phase from the field-polarized ferromagnetic phase at high fields. A tiny spin gap of the pseudo-Goldstone magnon mode, observed at wave vectors that are structurally equivalent but orthogonal to the propagation vector of the spin helix, vanishes at this quantum critical point, restoring the cubic symmetry in the magnetic subsystem. The anisotropy imposed by the spin helix has only a minor influence on the lattice structure and sound velocity but has a much stronger effect on the heat conductivities measured parallel and perpendicular to the magnetic propagation vector. The thermal transport is anisotropic at T < 2 K, highly sensitive to an external magnetic field, and likely results directly from magnonic heat conduction. We also report long-time thermal relaxation phenomena, revealed by capacitive dilatometry, which are due to magnetic domain motion related to the destruction of the single-domain magnetic state, initially stabilized in the sample by the application and removal of magnetic field. Our results can be generalized to a broad class of helimagnetic materials in which a discrete lattice symmetry is spontaneously broken by the magnetic order.
采用中子散射、热导率、超声速度和膨胀测量相结合的方法研究了立方尖晶石螺旋晶ZnCr2Se4在单畴自旋螺旋态下的各向异性低温特性。在外加磁场中,中子光谱学显示出自旋波谱跨越量子临界点的复杂非单调演化,该临界点将自旋螺旋相与场极化铁磁相分离。伪戈德斯通磁振子模式的微小自旋间隙,在结构等效但与自旋螺旋传播矢量正交的波矢量上观察到,在这个量子临界点上消失,恢复了磁子系统的立方对称。自旋螺旋施加的各向异性对晶格结构和声速的影响很小,但对平行和垂直于磁传播矢量的热导率的影响要大得多。热输运在温度< 2k时是各向异性的,对外部磁场高度敏感,可能是由磁热传导直接导致的。我们还报道了容性膨胀法揭示的长时间热松弛现象,这是由于与单畴磁态破坏有关的磁畴运动,通过施加和去除磁场在样品中最初稳定下来。我们的结果可以推广到一类广泛的磁材料,其中离散晶格对称性被磁序自发地打破。
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引用次数: 2
η-pairing in correlated fermion models with spin-orbit coupling 具有自旋-轨道耦合的相关费米子模型中的η对
Pub Date : 2020-09-27 DOI: 10.1103/physrevb.102.165150
K. Li
We generalize the $eta$-pairing theory in Hubbard models to the ones with spin-orbit coupling (SOC) and obtain the conditions under which the $eta$-pairing operator is an eigenoperator of the Hamiltonian. The $eta$ pairing thus reveals an exact $SU(2)$ pseudospin symmetry in our spin-orbit coupled Hubbard model, even though the $SU(2)$ spin symmetry is explicitly broken by the SOC. In particular, these exact results can be applied to a variety of Hubbard models with SOC on either bipartite or non-bipartite lattices, whose noninteracting limit can be a Dirac semimetal, a Weyl semimetal, a nodal-line semimetal, and a Chern insulator. The $eta$ pairing conditions also impose constraints on the band topology of these systems. We then construct and focus on an interacting Dirac-semimetal model, which exhibits an exact pseudospin symmetry with fine-tuned parameters. The stability regions for the emph{exact} $eta$-pairing ground states (with momentum $bm{pi}$ or $bm{0}$) and the emph{exact} charge-density-wave ground states are established. Between these distinct symmetry-breaking phases, there exists an exactly solvable multicritical line. In the end, we discuss possible experimental realizations of our results.
我们将Hubbard模型中的$eta$ -配对理论推广到具有自旋-轨道耦合(SOC)的模型中,得到了$eta$ -配对算子是哈密顿算子的特征算子的条件。因此,$eta$配对揭示了我们的自旋轨道耦合Hubbard模型中精确的$SU(2)$伪自旋对称,尽管$SU(2)$自旋对称被SOC明确地破坏了。特别地,这些精确的结果可以应用于在二部或非二部晶格上具有SOC的各种Hubbard模型,其非相互作用极限可以是Dirac半金属,Weyl半金属,节点线半金属和Chern绝缘体。$eta$配对条件也对这些系统的频带拓扑施加了约束。然后,我们构建并重点研究了一个相互作用的狄拉克-半金属模型,该模型具有精确的伪自旋对称性和微调参数。建立了emph{精确的}$eta$ -配对基态(动量为$bm{pi}$或$bm{0}$)和emph{精确}的电荷密度波基态的稳定区域。在这些不同的对称破缺相之间,存在一条精确可解的多临界线。最后,讨论了实验结果的可能实现。
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引用次数: 7
期刊
arXiv: Strongly Correlated Electrons
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