charge order

  • 文章类型: Journal Article
    稀土碲化物化合物EuTe4表现出电荷密度波(CDW)和非常规的热滞后转变。在这里,我们报告了通过使用低温扫描隧道显微镜对EuTe4中的CDW状态进行的全面研究。在4K时观察到两种类型的电荷顺序,包括新发现的纺锤形图案和典型的条纹状图案。作为一个异国情调的收费命令,纺锤形CDW离轴,在77K时几乎看不见,这表明它是在低温下形成的隐藏秩序。根据我们的第一原理计算,我们揭示了所观察到的电子不稳定性的起源。纺锤形电荷顺序源于基于条纹状CDW相的后续过渡。我们的工作表明,多个电荷阶数之间的竞争和合作可以产生奇异的量子相。
    The rare-earth telluride compound EuTe4 exhibits a charge density wave (CDW) and an unconventional thermal hysteresis transition. Herein, we report a comprehensive study of the CDW states in EuTe4 by using low-temperature scanning tunneling microscopy. Two types of charge orders are observed at 4 K, including a newly discovered spindle-shaped pattern and a typical stripe-like pattern. As an exotic charge order, the spindle-shaped CDW is off-axis and barely visible at 77 K, indicating that it is a hidden order developed at low temperature. Based on our first-principles calculations, we reveal the origins of the observed electronic instabilities. The spindle-shaped charge order stems from a subsequent transition based on the stripe-like CDW phase. Our work demonstrates that the competition and cooperation between multiple charge orders can generate exotic quantum phases.
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  • 文章类型: Journal Article
    虽然辐射散射数据提供了对液体微观结构的洞察,将散射强度I(k)与原子-原子结构因子Sab(k)相关的德拜关系表明,最终,这些单独的结构相关函数包含有关微结构的相关信息。然而,这些数量不是可观察的,除非在少数情况下可以反转德拜关系以获得结构函数。在大多数其他情况下,依赖模型的计算机模拟的需要是不可避免的。所得计算表明,散射前峰是原子-原子结构因素的正前峰和负反峰贡献之间抵消的结果。这种消除完全抑制散射前峰的系统是什么?人们会错误地得出结论,即没有潜在的微观异质性。因此,结构函数显示为隐藏变量,重要的是要了解它们的特征与系统的微观结构之间的关系。通过对各种一元醇的计算机模拟研究,从甲醇到1-壬醇,以及分支的辛醇,我们展示了原子-原子对相关函数gab(r)的特征如何影响结构因子Sab(k)的特征,并揭示了微观结构最终是系统中不同原子间电荷有序的结果。
    While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensityI(k) to the atom-atom structure factorsSab(k)shows that, ultimately, it is these individual structure correlation functions which contain the relevant information about the micro-structure. However, these quantities are not observables, except in few cases where one can invert the Debye relation to obtain the structure functions. In the majority of other cases, the need for model dependent computer simulations is unavoidable. The resulting calculations reveal that the scattering pre-peak is the result of cancellations between positive pre-peaks and negative anti-peaks contributions from the atom-atom structure factors. What of systems where this cancellation is such that it entirely suppresses the scattering pre-peak? One would be tempted to falsely conclude that there is no underlying micro-heterogeneity. Hence, the structure functions appear as hidden variables, and it is important to understand the relation between their features and the micro-structure of the system. Through the computer simulation study of various mono-ols, ranging from methanol to 1-nonanol, as well as the branched octanols, we show how the features of the atom-atom pair correlation functiongab(r)affect that of the structure factorsSab(k), and reveal that the micro-structure is ultimately the result of the charge ordering between different atoms in the system.
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  • 文章类型: Journal Article
    由于与各种现实材料和实验相关,掺杂的Mott绝缘子中电荷顺序的出现受到了广泛的关注。为了研究磁性和电荷顺序之间的相互作用,我们研究了半经典近藤晶格模型,其中包括电子和磁自由度。通过将Langevin动力学模拟与核多项式方法相结合,我们的结果揭示了带电条纹秩序的存在,棋盘顺序,和近半填充状态下的非均匀电荷无序。重要的是,我们的模拟表明,掺杂水平和$s$-$d$交换耦合的强度在促进电荷顺序形成中起着至关重要的作用。这些阶段产生不同的电子结构以及磁动力学中的激发,提供对电荷有序现象的潜在机制的见解。
    The emergence of charge order in doped Mott insulators has received considerable attention due to its relevance to a variety of realistic materials and experiments. To investigate the interplay between magnetic and charge order, we have studied the semiclassical Kondo lattice model, which includes both electronic and magnetic degrees of freedom. By combining Langevin dynamical simulations with the kernel polynomial method, our results reveal the presence of charged stripe order, checkerboard order, and non-uniform charge disorder in the near-half-filling regime. Importantly, our simulations show that both the doping level and the strength of thes-dexchange coupling play a crucial role in facilitating charge order formation. These phases give rise to distinct electronic structures as well as excitations in the magnetic dynamics, providing insights into the underlying mechanism of charge ordering phenomena.
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  • 文章类型: Journal Article
    基于金属氢化物的“拓扑化学还原”过程在各种过渡金属氧化物系列中产生了几个热力学不稳定的相,这些相具有不寻常的晶体结构和非平凡的基态。这里,通过这种氧(脱)插层方法,我们合成了具有有序镍化合价和三组分配位构型的镍酸钐。这个结构,通过四维扫描透射电子显微镜(4D-STEM)揭示了Sm9Ni9O22的公式,从{303}pc有序根尖氧空位的复杂平面出现。X射线光谱测量和从头计算显示正方形平面的共存,锥体,和八面体Ni位点,bi-,和三价。它导致强烈的轨道极化,收费订购,以及具有强电子定位的基态,其特征是在低温下配体-空穴构型的消失。这种镍酸盐化合物提供了另一个由拓扑结构转化实现的以前难以接近的材料的例子,并提供了一个有趣的平台,其中混合的Ni价可以引起奇异现象。
    The metal-hydride-based \"topochemical reduction\" process has produced several thermodynamically unstable phases across various transition metal oxide series with unusual crystal structures and nontrivial ground states. Here, by such an oxygen (de-)intercalation method we synthesis a samarium nickelate with ordered nickel valences associated with tri-component coordination configurations. This structure, with a formula of Sm9Ni9O22 as revealed by four-dimensional scanning transmission electron microscopy (4D-STEM), emerges from the intricate planes of {303}pc ordered apical oxygen vacancies. X-ray spectroscopy measurements and ab initio calculations show the coexistence of square planar, pyramidal, and octahedral Ni sites with mono-, bi-, and tri-valences. It leads to an intense orbital polarization, charge-ordering, and a ground state with a strong electron localization marked by the disappearance of ligand-hole configuration at low temperature. This nickelate compound provides another example of previously inaccessible materials enabled by topotactic transformations and presents an interesting platform where mixed Ni valence can give rise to exotic phenomena.
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  • 文章类型: Journal Article
    电荷有序化(CO)现象在强相关电子系统中引起了广泛的争论,主要是关于它们在高温超导中的作用。这里,在有和没有覆盖层的情况下制备的NdNiO2薄膜中的结构和电荷分布,并以CO的不存在和存在为特征。通过扫描透射电子显微镜-电子能量损失光谱(STEM-EELS)和硬X射线发射光谱(HAXPES)进行微观结构和光谱分析。封端样品显示Ni1+,平面外(o-o-p)晶格参数约为3.30µ,表明无限层结构具有良好的稳定性。Ni-2p上的批量敏感HAXPES显示出微弱的卫星特征,表明电荷转移能量大。未加盖的样品表明,薄膜顶部的o-o-p参数增加了3.65,并且该区域的价态朝向Ni2。这里,图4D-STEM展示了从部分占据的顶端氧出现的(303)取向的条纹。这些条纹形成准2D相干域,在倒数空间中被视为棒,Δqz≈0.24倒数晶格单元(r.l.u.)延伸位于Q=(±13,0,±13$\\pm\\frac{1}{3},0,\\pm\\frac{1}{3}$)和(±23,0,±23$\\pm\\frac{2}{3},0,\\pm\\frac{2}{3}$)r.l.u。与氧再嵌入相关的条纹与空穴掺杂表明,无限层镍酸盐薄膜中可能与先前报道的CO有关。
    Charge ordering (CO) phenomena have been widely debated in strongly-correlated electron systems mainly regarding their role in high-temperature superconductivity. Here, the structural and charge distribution in NdNiO2 thin films prepared with and without capping layers, and characterized by the absence and presence of CO are elucidated. The microstructural and spectroscopic analysis is done by scanning transmission electron microscopy-electron energy loss spectroscopy (STEM-EELS) and hard X-ray photoemission spectroscopy (HAXPES). Capped samples show Ni1+ , with an out-of-plane (o-o-p) lattice parameter of around 3.30 Å indicating good stabilization of the infinite-layer structure. Bulk-sensitive HAXPES on Ni-2p shows weak satellite features indicating large charge-transfer energy. The uncapped samples evidence an increase of the o-o-p parameter up to 3.65 Å on the thin film top with a valence toward Ni2+ in this region. Here, 4D-STEM demonstrates (303)-oriented stripes which emerge from partially occupied apical oxygen. Those stripes form quasi-2D coherent domains viewed as rods in the reciprocal space with Δqz ≈ 0.24 reciprocal lattice units (r.l.u.) extension located at Q = ( ± 1 3 , 0 , ± 1 3 $\\pm \\frac{1}{3},0,\\pm \\frac{1}{3}$ ) and ( ± 2 3 , 0 , ± 2 3 $\\pm \\frac{2}{3},0,\\pm \\frac{2}{3}$ ) r.l.u. The stripes associated with oxygen re-intercalation concomitant with hole doping suggest a possible link to the previously reported CO in infinite-layer nickelate thin films.
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  • 文章类型: Journal Article
    我们描述了在空穴掺杂的铜酸盐的伪间隙金属态下面的拟议量子自旋液体的限制不稳定性。自旋液体可以用带有基本规范电荷的Nf=2个无质量狄拉克费米子的SU(2)规范理论来描述-这是费米子自旋子在方形晶格上移动的平均场状态的低能理论。SU(2)的2中心。该理论具有新兴的SO(5)f全局对称性,并且被认为将低能量限制在Néel状态。在非零掺杂时(或在半填充时更小的哈伯德斥力U),我们认为,约束是通过携带基本SU(2)规范电荷的玻色子的希格斯凝结而发生的,这些电荷也以π2通量移动。在半填充时,希格斯扇区的低能理论具有Nb=2个相对论玻色子,可能出现SO(5)b全局对称性,描述了d波超导体之间的旋转,period-2电荷条纹,和时间反转打破“d密度波”状态。我们提出了具有Nf=2个基本费米子的共形SU(2)规范理论,Nb=2个基本玻色子,和SO(5)f×SO(5)b全局对称,它描述了在破坏SO(5)f的约束状态和破坏SO(5)b的约束状态之间的去限定的量子临界点。两个SO(5)s内的对称破坏模式由临界点可能不相关的项确定,可以选择它以获得Néel阶和d波超导性之间的过渡。类似的理论适用于非零掺杂和大U,与更长距离的电荷耦合导致充电顺序与更长的时间。
    We describe the confining instabilities of a proposed quantum spin liquid underlying the pseudogap metal state of the hole-doped cuprates. The spin liquid can be described by a SU(2) gauge theory of Nf = 2 massless Dirac fermions carrying fundamental gauge charges-this is the low-energy theory of a mean-field state of fermionic spinons moving on the square lattice with π-flux per plaquette in the ℤ2 center of SU(2). This theory has an emergent SO(5)f global symmetry and is presumed to confine at low energies to the Néel state. At nonzero doping (or smaller Hubbard repulsion U at half-filling), we argue that confinement occurs via the Higgs condensation of bosonic chargons carrying fundamental SU(2) gauge charges also moving in π ℤ2-flux. At half-filling, the low-energy theory of the Higgs sector has Nb = 2 relativistic bosons with a possible emergent SO(5)b global symmetry describing rotations between a d-wave superconductor, period-2 charge stripes, and the time-reversal breaking \"d-density wave\" state. We propose a conformal SU(2) gauge theory with Nf = 2 fundamental fermions, Nb = 2 fundamental bosons, and a SO(5)f×SO(5)b global symmetry, which describes a deconfined quantum critical point between a confining state which breaks SO(5)f and a confining state which breaks SO(5)b. The pattern of symmetry breaking within both SO(5)s is determined by terms likely irrelevant at the critical point, which can be chosen to obtain a transition between Néel order and d-wave superconductivity. A similar theory applies at nonzero doping and large U, with longer-range couplings of the chargons leading to charge order with longer periods.
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  • 文章类型: Journal Article
    由于发现了不同的相关和拓扑状态,幻角扭曲双层石墨烯(TBG)最近引起了人们的极大兴趣。在这项工作中,我们基于使用从头计算的数据训练的深度神经网络产生的多体经典势和原子间力,研究了魔角TBG中的声子特性。我们已经发现了许多可以表现出偶极的软模式,四极,和现实空间中的八极振动模式,以及一些时间逆转打破手征声子模式。我们通过冻结某些软声子模进一步研究了声子对电子结构的影响。我们发现,如果假定软四极声子模式被冻结,该系统将表现出与最近的实验完全一致的电荷顺序。此外,一旦一些低频C2z破坏模式冻结,电荷中性点的狄拉克点将被拉开,这为电荷中性点处的相关绝缘体状态的起源提供了另一种观点。
    Magic-angle twisted bilayer graphene (TBG) has attracted significant interest recently due to the discoveries of diverse correlated and topological states. In this work, we study the phonon properties in magic-angle TBG based on many-body classical potential and interatomic forces generated by a deep neural network trained with data from ab initio calculations. We have discovered a number of soft modes which can exhibit dipolar, quadrupolar, and octupolar vibrational patterns in real space, as well as some time-reversal breaking chiral phonon modes. We have further studied the phonon effects on the electronic structures by freezing certain soft phonon modes. We find that if a soft quadrupolar phonon mode is assumed to be frozen, the system would exhibit a charge order which is perfectly consistent with recent experiments. Moreover, once some low-frequency C2z-breaking modes get frozen, the Dirac points at the charge neutrality point would be gapped out, which provides an alternative perspective to the origin of correlated insulator state at charge neutrality point.
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  • 文章类型: Journal Article
    量子模拟可以为强相关电子系统的物理学提供新的见解。一个经过充分研究的系统,但在许多方面仍然开放,是哈伯德-霍尔斯坦哈密顿量,其中电子排斥与电子-声子耦合产生的吸引力竞争。在这种情况下,我们研究了四个量子点在悬浮碳纳米管中的行为,并耦合到其弯曲自由度。该系统由Hubbard-Holstein类的哈密顿量描述,不同位置的电子与同一个声子相互作用。我们发现该系统呈现从Mott绝缘状态到极化子状态的过渡,随着配对相关性的出现和平移对称性的打破。这些发现将激发进一步的理论和实验努力,以采用纳米机电系统来模拟具有电子-声子相互作用的强相关系统。
    Quantum simulations can provide new insights into the physics of strongly correlated electronic systems. A well-studied system, but still open in many regards, is the Hubbard-Holstein Hamiltonian, where electronic repulsion is in competition with attraction generated by the electron-phonon coupling. In this context, we study the behavior of four quantum dots in a suspended carbon nanotube and coupled to its flexural degrees of freedom. The system is described by a Hamiltonian of the Hubbard-Holstein class, where electrons on different sites interact with the same phonon. We find that the system presents a transition from the Mott insulating state to a polaronic state, with the appearance of pairing correlations and the breaking of the translational symmetry. These findings will motivate further theoretical and experimental efforts to employ nanoelectromechanical systems to simulate strongly correlated systems with electron-phonon interactions.
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  • 文章类型: Journal Article
    The adsorbed atoms exhibit tendency to occupy a triangular lattice formed by periodic potential of the underlying crystal surface. Such a lattice is formed by, e.g., a single layer of graphane or the graphite surfaces as well as (111) surface of face-cubic center crystals. In the present work, an extension of the lattice gas model to S=1/2 fermionic particles on the two-dimensional triangular (hexagonal) lattice is analyzed. In such a model, each lattice site can be occupied not by only one particle, but by two particles, which interact with each other by onsite U and intersite W1 and W2 (nearest and next-nearest-neighbor, respectively) density-density interaction. The investigated hamiltonian has a form of the extended Hubbard model in the atomic limit (i.e., the zero-bandwidth limit). In the analysis of the phase diagrams and thermodynamic properties of this model with repulsive W1>0, the variational approach is used, which treats the onsite interaction term exactly and the intersite interactions within the mean-field approximation. The ground state (T=0) diagram for W2≤0 as well as finite temperature (T>0) phase diagrams for W2=0 are presented. Two different types of charge order within 3×3 unit cell can occur. At T=0, for W2=0 phase separated states are degenerated with homogeneous phases (but T>0 removes this degeneration), whereas attractive W2<0 stabilizes phase separation at incommensurate fillings. For U/W1<0 and U/W1>1/2 only the phase with two different concentrations occurs (together with two different phase separated states occurring), whereas for small repulsive 0
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  • 文章类型: Journal Article
    许多量子材料的一个关键特性是它们的基态敏感地依赖于外部调谐参数的微小变化,例如,掺杂,磁场,或压力,为潜在的技术应用创造机会。这里,我们探索非超导母体化合物基态的调谐,Fe1+xTe,通过单轴应变的铁硫属化物。碲化铁表现出一种奇特的(π,0)与(π,在Fe-pnictide超导体中观察到π)阶。(π,0)阶伴随着显著的单斜畸变。我们探索了通过单轴应变结合低温扫描隧道显微镜来调整基态。我们证明,确实在压力下,Fe1.1Te的表面经历了向(π,π)-电荷有序态。与单轴应变样品的传输实验比较表明,这是一个表面相,展示了在表面和界面附近稳定的2D相关相所提供的机会。
    A key property of many quantum materials is that their ground state depends sensitively on small changes of an external tuning parameter, e.g., doping, magnetic field, or pressure, creating opportunities for potential technological applications. Here, we explore tuning of the ground state of the nonsuperconducting parent compound, Fe1+xTe, of the iron chalcogenides by uniaxial strain. Iron telluride exhibits a peculiar (π, 0) antiferromagnetic order unlike the (π, π) order observed in the Fe-pnictide superconductors. The (π, 0) order is accompanied by a significant monoclinic distortion. We explore tuning of the ground state by uniaxial strain combined with low-temperature scanning tunneling microscopy. We demonstrate that, indeed under strain, the surface of Fe1.1Te undergoes a transition to a (π, π)-charge-ordered state. Comparison with transport experiments on uniaxially strained samples shows that this is a surface phase, demonstrating the opportunities afforded by 2D correlated phases stabilized near surfaces and interfaces.
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