Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of local electronic correlations on magnetic, transport and optical properties in a specific type of band insulator, namely a covalent insulator. Investigating a minimum model of covalent insulator within a single-site dynamical mean-field approximation we are able to obtain the crossover from low temperature non-magnetic insulator to high-temperature paramagnetic metal with parameters realistic for FeSi and FeSb2 systems. Our results show that the behavior of FeSi does not imply microscopic description in terms of Kondo insulator (periodic Anderson model) as can be often found in the literature, but in fact reflects generic properties of a broader class of materials.
Fundamental Tests of Quantum Geometric Bounds in Ionic and Covalent Insulators using Inelastic X-Ray Scattering
University of Illinois（伊利诺伊大学）；Anthony J Leggett Institute for Condensed Matter Theory, University of Illinois（伊利诺伊大学安东尼·J·雷格特凝聚态理论研究所）；Astera Institute（阿斯特拉研究所）；Materials Research Laboratory, University of Illinois（伊利诺伊大学材料研究实验室）
DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu$_2$O$_6$
用动力学平均场理论研究了含和不含O- $p$态的$d^3$化合物SrRu $_2$ O $_6$的三轨道模型.根据洪德耦合$J$的大小，在低到中等温度下，我们找到对应于莫特或相关的共价绝缘体的解决方案。后者可以解释实验观察到的顺磁相中居里磁化率的缺失。在高温下，观察到具有平滑变化特性的单相。SrRu $_2$ O $_6$提供了一个理想的系统来研究局域矩物理和共价键之间的竞争，因为这两种效应都是最大化的，而自旋轨道相互作用被发现起着次要的作用。
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of magnetic and (leading) bridging orbitals, together with the electron transfer between the former, reveals a strong ferromagnetic kinetic exchange contribution. First principle calculations show that it is comparable in strength with antiferromagnetic superexchange in a number of magnetic materials with diamagnetic metal bridges. In particular, it is respons…
Role of Oxygen Electrons in the Metal-Insulator Transition in the Magnetoresistive Oxide La$_{2-2x}$Sr$_{1+2x}$Mn$_2$O$_7$ Probed by Compton Scattering
Topological insulators are immensely investigated for their surface states related properties as these materials can be used for various spintronics, quantum computing, and optoelectronics applications. In this perspective, different thicknesses of bismuth selenide thin films are deposited on the 250 nm SiO2 substrate with the help of thermal deposition. The motive of this study is to investigate the surface and bulk-related behaviour with different thicknesses. The deposited films are characterized through GI-XRD (grazing incidence X-ray diffractometer) and Raman spectroscopy, which ensure th…
Dimensionality-Dependent Exciton Dispersion in a Single-Band Mott Insulator
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；School of Physics, Zhejiang University（浙江大学物理学院）；State Key Laboratory of Silicon and Advanced Semiconductor Materials, Zhejiang University（浙江大学硅酸盐先进半导体材料国家重点实验室）；School of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China（中国人民大学物理学院及光电功能材料与微纳器件北京市重点实验室）；Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China（中国人民大学量子态构建与操控教育部重点实验室）；International Center for Quantum Materials, and Electron Microscopy Laboratory, School of Physics, Peking University（北京大学物理学院国际量子材料中心及电子显微镜实验室）；Department of Physics, Fuzhou University（福州大学物理系）
Thickness-dependent ferromagnetic metal to paramagnetic insulator transition in La$_{0.6}$Sr$_{0.4}$MnO$_3$ thin films studied by x-ray magnetic circular dichroism
金属过渡金属氧化物在临界厚度的几个单层（ML）上发生金属-绝缘体转变（MIT），但其驱动机制仍然存在争议。用X射线吸收光谱和X射线磁圆二色性研究了铁磁金属La $_{0.6}$ Sr $_{0.4}$ MnO $_3$的MIT随厚度的变化。当膜厚度在MIT的临界厚度（6 - 8 ML）上减小时，观察到铁磁信号逐渐减小并且伴随着顺磁信号的增加，而Mn价态朝向Mn $^{3+}$突然减小。这些观察结果表明，铁磁相逐渐和最有可能不均匀地变成顺磁相，两个阶段突然成为绝缘的临界厚度。
Zintl phases, containing strongly covalently bonded frameworks with separate ionically bonded ions, have emerged as a critical materials family in which to couple magnetism and strong spin-orbit coupling to drive diverse topological phases of matter. Here we report the single-crystal synthesis, magnetic, thermodynamic, transport, and theoretical properties of the Zintl compound EuZn2P2 that crystallizes in the anti-La2O3 P-3m1 structure, containing triangular layers of Eu2+ ions. In-plane resistivity measurements reveal insulating behavior with an estimated bandgap of Eg=0.11eV. Comparing Eu m…
A chiral compound FeSi is a nonmagnetic narrow-gap insulator, exhibiting peculiar charge and spin dynamics beyond a simple band-structure picture. Those unusual features have been attracting renewed attention from topological aspects. Although a signature of surface conduction was indicated according to size-dependent resistivity in bulk crystals, its existence and topological properties remain elusive. Here we demonstrate an inherent surface ferromagnetic-metal state of FeSi thin films and its strong spin-orbit-coupling (SOC) properties through multiple characterizations of the two-dimensiona…
We study the effect of disorder and doping on the metal-insulator transition in a repulsive Hubbard model on a square lattice using the determinant quantum Monte Carlo method. First, with the aim of making our results reliable, we compute the sign problem with various parameters such as temperature, disorder, on-site interactions, and lattice size. We show that in the presence of randomness in the hopping elements, the metal-insulator transition occurs and the critical disorder strength differs at different fillings. We also demonstrate that doping is a driving force behind the metal-insulator…
Temperature dependent band structure of the Kondo insulator
我们提出了一个Qantum Monte Carlo（QMC）研究的近藤绝缘体的温度相关的动力学。在所谓的对称点工作允许执行无负号QMC模拟，从而达到小于传导电子带宽的1%的温度。单粒子格林函数和动态自旋关联函数的温度依赖性的研究显示了一个令人惊讶的复杂的低温能带结构，并给出了两个特征温度的证据，我们确定与近藤和相干温度，分别。特别地，数据显示在相干温度下温度诱导的金属-绝缘体转变。
We use magneto-conductivity to study the magnetic proximity effect on surface states of doped topological insulators. Our bilayers consist of a layer of Fe$_7$Se$_8$, which is a metallic ferrimagnet and a layer of Bi$_{0.8}$Sb$_{1.2}$Te$_{3}$ which is a highly hole-doped topological insulator. Using transport measurements and a modified Hikami-Larkin-Nagaoka model, we show that the ferromagnet shortens significantly the effective coherence length of the surface states, suggesting that a gap is opened at the Dirac point. We show that the magnetically induced gap persists on surface states which…
Ultrafast transient reflectivity across the unusual three-dimensional Peierls-like insulator-metal (IM) transition in CuIr_{2}S_{4} was measured as a function of temperature. The low-temperature insulating-phase transient response is dominated by broken-symmetry-induced coherent lattice oscillations that abruptly vanish at the IM transition. The coherent mode spectra are consistent with Raman spectra reported in literature. The origin of the broken-symmetry-induced is also briefly discussed.
Systematic pressure- and temperature-dependent infrared studies on the two-dimensional organic quantum spin-liquid $β^{\prime}$-EtMe$_3$Sb[Pd(dmit)$_2$]$_2$ disclose the electronic and lattice evolution across the Mott insulator-metal transition. Increasing hydrostatic pressure continuously suppresses the insulating ground state; for $p>0.6$~GPa, a Drude-like component develops indicating the appearance of coherent quasiparticles at the Fermi level. In the vicinity of the Mott transition, not only the electronic state changes rapidly, but also the vibration modes exhibit a jump both in frequen…
Current-driven insulator-metal transitions are in many cases driven by Joule heating proportional to the square of the applied current. Recent nano-imaging experiments in Ca$_2$RuO$_4$ reveal a metal-insulator phase boundary that depends on the direction of an applied current, suggesting an important non-heating effect. Motivated by these results, we study the effects of an electric current in a system containing interfaces between metallic and insulating phases. Derivation of a heat balance equation from general macroscopic Onsager transport theory, reveals a heating term proportional to the …
The solid solution Eu(Ga_1-xAl_x)_4 was grown in single crystal form to reveal a rich variety of crystallographic, magnetic, and electronic properties that differ from the isostructural end compounds EuGa_4 and EuAl_4, despite the similar covalent radii and electronic configurations of Ga and Al. Here we report the onset of magnetic spin reorientation and metamagnetic transitions for x = 0 - 1 evidenced by magnetization and temperature-dependent specific heat measurements. T_N changes non-monotonously with x, and it reaches a maximum around 20 K for x = 0.50, where the a lattice parameter also…
The thermal conductivity $κ$ of the Kondo insulator SmB$_6$ was measured at low temperature, down to 70 mK, in magnetic fields up to 15 T, on single crystals grown using both the floating-zone and the flux methods. The residual linear term $κ_0/T$ at $T \to 0$ is found to be zero in all samples, for all magnetic fields, in agreement with previous studies. There is therefore no clear evidence of fermionic heat carriers. In contrast to some prior data, we observe a large enhancement of $κ(T)$ with increasing field. The effect of field is anisotropic, depending on the relative orientation of fiel…
The Kitaev model, characterized by bond-dependent Ising spin interactions among spin-orbit entangled dipole moments in Mott insulators, offered a new approach to quantum spin liquids. Motivated by another type of bond-dependent interaction among quadrupole moments in $5d^2$ Mott insulators, we provide a microscopic route to uncover the Kitaev multipolar liquid, featuring fractionalized excitations out of non-Kramers doublets carrying multipole moments. The key ingredient is the magnetic field that allows for bond-anisotropic quadrupole-octupole interactions via mixing with the excited triplet …
The surprisingly low current density required for inducing the insulator to metal transition has made Ca$_2$RuO$_4$ an attractive candidate material for developing Mott-based electronics devices. The mechanism driving the resistive switching, however, remains a controversial topic in the field of strongly correlated electron systems. Here we probe an uncovered region of phase space by studying high-purity Ca$_2$RuO$_4$ single crystals, using the sample size as principal tuning parameter. Upon reducing the crystal size, we find a four orders of magnitude increase in the current density required…
We present detailed studies of the high-field magnetoresistance of the layered organic metal $κ$-(BETS)$_2$\-Mn\-[N(CN)$_2$]$_3$ under a pressure slightly above the insulator-metal transition. The experimental data are analysed in terms of the Fermi surface properties and compared with the results of first-principles band structure calculations. The calculated size and shape of the inplane Fermi surface are in very good agreement with those derived from Shubnikov-de Haas oscillations as well as the classical angle-dependent magnetoresistance oscillations. A comparison of the experimentally obt…
Surface Spectral Function of Momentum-dependent Pairing Potentials in a Topological Insulator: Application to Cu$_x$Bi$_2$Se$_3$
提出了三种可能的拓扑超导体候选体（如Cu $_x$ Bi $_2$ Se $_3$）的动量相关配对势，并计算了它们的表面谱函数和表面态密度.我们发现，前两个可以给出相同的光谱函数的完全间隙和节点接触的配对潜力中给出的[物理。105，097001]，第三种方法可以得到拓扑非平凡的情形，即存在平坦的Andreev束缚态且保持$C_3$旋转对称性.我们希望我们的建议和结果可以通过未来的实验来判断。
Utilizing the time-dependent density-matrix renormalization group technique, we numerically prove photoinduced pairing states in the extended Falicov-Kimball model (EFKM) at half filling, both with and without internal SU(2) symmetry. In the time-dependent photoemission spectra an extra band appears above the Fermi energy after pulse irradiation, indicating an insulator-to-metal transition. Even in the absence of the SU(2) structure, the pair correlations are enhanced during the pump, and afterwards decrease over time. This implies the possible metallization of Ta$_2$NiSe$_5$, a strong candida…
Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures studies of SnS and SnSe in the rocksalt phase are carried out using many-body $GW$ based theory and density functional theory both for ground states and temperature dependent excited states. The estimated values of fundamental direct bandgaps around L-point using $G_0W_0$ (mBJ) are $\sim$0.27 ($\sim$0.13) eV and $\sim$0.37 ($\sim$0.17) eV for SnS and SnSe, respect…
Motivated by the recent progress in time-resolved nonequilibrium spectroscopy in condensed matter, we study an optically excited one-dimensional ionic Hubbard model by exact diagonalization. The model is relevant to organic crystals, transition metal oxides, or ultracold atoms in optical lattices. We implement numerical pump-probe measurements to calculate time-dependent conductivity and single-particle spectral functions. In general, short optical excitation induces a metallic behavior imprinted as a Drude peak in conductivity or an in-gap density of states. In a Mott insulator, we find that …
Charge transfer (CT) insulators are the parent phase of a large group of today's unconventional high-temperature superconductors. Here we study experimentally and theoretically the interband excitations of the CT insulator silver fluoride AgF$_2$, which has been proposed as an excellent analogue of oxocuprates. Optical conductivity and resonant inelastic X-ray scattering (RIXS) on AgF$_2$ polycrystalline sample show a close similarity with that measured on undoped La$_2$CuO$_4$. While the former shows a CT gap $\sim$3.4 eV, larger than in the cuprate, $dd$ excitations are nearly at the same en…
