The transport properties of iron under Earth's inner core conditions are essential input for the geophysical modelling but are poorly constrained experimentally. Here we show that the thermal and electrical conductivity of iron at those conditions remains high even if the electron-electron-scattering (EES) is properly taken into account. This result is obtained by ab initio simulations taking into account consistently both thermal disorder and electronic correlations. Thermal disorder suppresses the non-Fermi-liquid behavior of the body-centered cubic iron phase, hence, reducing the EES; the total calculated thermal conductivity of this phase is 220 Wm$^{-1}$K$^{-1}$ with the EES reduction not exceeding 20%. The EES and electron-lattice scattering are intertwined resulting in breaking of the Matthiessen's rule with increasing EES. In the hexagonal close-packed iron the EES is also not increased by thermal disorder and remains weak. Our main finding thus holds for the both likely iron phases in the inner core.
The magnetic properties of iron pnictide superconductors with magnetic rare-earth ions under strong magnetic field are investigated based on the cluster self-consistent field method. Starting from an effective Heisenberg model, we present the evolution of magnetic structures on magnetic field in RFeAsO (R=Ce, Pr, Nd, Sm, Gd and Tb) and RFe2As2 (R=Eu) compounds. It is found that spin-flop transition occurs in both rare-earth and iron layers under magnetic field, in good agreement with the experimental results. The interplay between rare-earth and iron spins plays a key role in the magnetic-fiel…
The electronic state and transport properties of hot dense iron are of the utmost importance to geophysics. Combining the density functional and dynamical mean field theories we study the impact of electron correlations on electrical and thermal resistivity of hexagonal close-packed $ε$-Fe at Earth's core conditions. $ε$-Fe is found to behave as a nearly perfect Fermi liquid. The quadratic dependence of the scattering rate in Fermi liquids leads to a modification of the Wiedemann-Franz law with suppression of the thermal conductivity as compared to the electrical one. This significantly increa…
Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion in partially filled d- or f-orbitals, which leads to the formation of local magnetic moments. The combination of these two effects is usually considered of little relevance to strongly correlated materials. Here we show that it represents, instead, the underlying physical mechanism in two of the most important ferromagnets: nickel and iron. In nickel, the van…
Rare-earth iron garnets $R_{3}$Fe$_{5}$O$_{12}$ are fascinating insulators with very diverse magnetic phases. Their strong potential in spintronic devices has encouraged a renewal of interest in the study of their low temperature spin structures and spin wave dynamics. A striking feature of rare-earth garnets with $R$-ions exhibiting strong crystal-field effects like Tb-, Dy-, Ho-, and Er-ions is the observation of low-temperature non-collinear magnetic structures featuring "umbrella-like" arrangements of the rare-earth magnetic moments. In this study, we demonstrate that such umbrella magneti…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic correlations in iron in the moderate pressure range up to 60 GPa are discussed in the first section. DMFT-based methods predict an enhancement of electronic correlations at the pressure-induced transition from body-centered cubic (bcc) alpha-Fe to hexagonal close-packed (hcp) epsilon-Fe. In particular, the electronic effective mass, scattering rate and electron-electr…
Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep interior attracts great interests. In this paper, we report the electronic structure and the magnetic properties of Fe4O5 predicted by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. We find that Fe4O5 stays metallic from ambient pressure to high pressure. The magnetic moments of iron atoms at the three different crystallographic…
用As核四极共振方法研究了RFeAsO $_{1-x}$ F $_x$（R=La，Sm）铁磷属元素化物中的电荷分布.而未掺杂和最佳掺杂或过掺杂的化合物具有单一的电荷环境，两个电荷环境中检测到的欠掺杂区域。自旋-晶格弛豫测量表明它们在纳米尺度上共存。与掺杂光谱的定量变化一起，它们指向铁层中的局部电子顺序，其中低掺杂和高掺杂样区域将共存。静态磁性和超导性的相互作用的影响进行了讨论。
Electronic structure, spin excitations, and orbital ordering in a three-orbital model for iron pnictides
提出了一个包含d_{xz}，d_{yz}和d_{xy} Fe 3d轨道的三轨道巡游电子模型，用于理解铁磷属元素化物的（π，0）有序磁性和磁激发.结果表明，该模型在半填充产生一个缺口（π，0）磁状态具有高度的鲁棒性和稳定性，并同时再现几个实验观察到的功能，如电子结构，自旋激发，以及铁轨道之间的顺序d_{xz}和d_{yz}轨道。
Fragility of Topology under Electronic Correlations in Iron Chalcogenides
Seoul National University（首尔大学）；Lund University（隆德大学）；National Institutes of Natural Science, Institute for Molecular Science（国立自然科学研究所分子科学研究所）；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凝聚态物理国家实验室）；University of Chinese Academy of Sciences（中国科学院大学）；Korea Institute for Advanced Study（韩国高等科学研究院）；Jeonbuk National University（全北国立大学）
In the multiband systems, Hund's coupling ($J$) plays a significant role in the spin and charge excitations. We study the dependence of electronic anisotropy on $J$ in terms of Drude-weight along different directions as well as the orbital order in the four-fold symmetry broken spin-density wave state of iron pnictides. A robust behavior of the Drude-weight anisotropy within a small window around $J \sim 0.25U$ with $U$ as intraorbital Coulomb interaction is described in terms of orbital-weight distribution along the reconstructed Fermi surfaces. We also find that the ferro-orbital order incre…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron-selenide if the structural parameters could be tuned at liberty. We calculate the momentum-dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic system. The computed value of $U$ ($W$) is $\sim$5.4 ($\sim$0.8) eV. The calculated spectra of all methods are providing good agreement with experimental spectra (ES) for peaks' positions. But, the proper line shape is only found from DFT+DMFT with correct estimation of incoherent states, which depends on $J$ and form of local Coulomb interactions. The estimati…
We review the recent developments in electronic Raman scattering measurements of charge nematic fluctuations in iron-based superconductors. A simple theoretical framework of a $d$-wave Pomeranchuk transition is proposed in order to capture the salient features of the spectra. We discuss the available Raman data in the normal state of 122 iron-based systems, particularly Co doped BaFe$_2$As$_2$, and we show that the low energy quasi-elastic peak, the extracted nematic susceptibility and the scattering rates are consistent with an electronic driven structural phase transition. In the superconduc…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic (AF) order and superconductivity emerges under pressure. We use a slave-spin technique to analyze the strength of the local correlations in BaFe2S3. We find that at the pressure at which the superconductivity appears the electronic correlations in BaFe2S3 are similar to the ones measured in other iron superconductors. However, at zero pressure the strength of …
On the origin of the electronic anisotropy in iron pnicitde superconductors
利用偏振分辨拉曼光谱研究了铁磷属元素化合物$A$ Fe $_{2}$ As $_{2}$（$A$ ~=~Eu，Sr）的电子特性的各向异性。我们表明，以上的结构相变在Ts的动力学各向异性性能的122化合物的出现$xy$对称性临界集体模式预示着冷凝成一个状态，自发破缺的四重对称性在温度$T^{*}$。然而，该模式的临界减慢受到TS（比$T^{*}$高约80 K）处的结构转变的干扰，导致各向异性密度波状态。
The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enourmous amount of experimental and theoretical work that identifies these materials as correlated metals with multiorbital physics, where magnetism, nematicity and superconductivity are competing phases that appear as a function of pressure and doping. A microscopic understanding of the appearance of these phases is crucial in order to determine the nature of superconductivity in these systems. Here we review our recent theoretical efforts to describe and understan…
Iron orbitals in orthorhombic iron selenide (FeSe) can produce charge-like multipoles that are polar (parity-odd). Orbitals in question include Fe(3d), Fe(4p) and p-type ligands that participate in transport properties and bonding. The polar multipoles may contribute weak, space-group forbidden Bragg spots to diffraction patterns collected with x-rays tuned in energy to a Fe atomic resonance (Templeton & Templeton scattering). Ordering of conventional, axial magnetic dipoles does not accompany the tetragonal-orthorhombic structural phase transition in FeSe, unlike other known iron-based superc…
Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)
通过第一性原理电子结构计算，我们发现三元铁硒化物AFe $_2$ Se $_2$（A=K，Cs，或Tl）的基态为双共线反铁磁有序，其中Fe局域磁矩（$\sim2.8μ_B$）沿Fe-Fe正方晶格的一个对角线方向铁磁排列，而沿另一个对角线方向反铁磁排列.这种双共线反铁磁序是由Se $4p$轨道介导的最近邻、次最近邻和次最近邻超交换相互作用之间的相互作用引起的。
Bismuth iron garnet (BIG), i.e. Bi3Fe5O12, is a strong ferrimagnet that also possess outstanding magneto-optical properties such as the largest known Faraday rotation. These properties are related with the distribution of magnetic moments on octahedral and tetrahedral sites, the presence of spin gaps in the density of state and a strong spin-orbit coupling. In this work, first-principles ab initio calculations are performed to study the structural, electronic and magnetic properties of BIG using Density Functional Theory with Hubbard+U (DFT+U) correction including spin-orbit coupling and HSE06…
The effect of disorder on electronic Raman scattering in the superconducting state of iron pnictides
电子拉曼散射测量偏振相关的散射强度，其可以提供关于非常规超导体的能隙中的节点位置以及其整体对称性的信息。本文计算了几种铁磷属元素化物超导态模型在无序情况下的喇曼强度。我们包括，为了完整性，$d$波和各向同性的$s_\pm$响应除了更现实的扩展$s_\pm$超导间隙。使用自洽的$T$矩阵近似模型的影响的障碍，并在各向同性和带内仅散射的限制进行了研究。我们表明，最近的实验Ba（Fe $_{1-x}$ Co $_x$）$_2$作为$_2$可能是一致的“节点提升”的带内无序。
In this paper, we report on scanning tunneling microscopy and spectroscopy (STM/STS) measurements on iron doped 1$T$-Ta$_{1-x}$Fe$_x$S$_2$. A novel domain structure composed of the domains with localized nature divided by the walls is observed in Ta$_{0.99}$Fe$_{0.01}$S$_2$, where the Mott transition is completely suppressed. This indicates that the melting of the Mott state accompanies the appearance of the domain structure. Since the number of walls increase in superconducting Ta$_{0.98}$Fe$_{0.02}$S$_2$, the domain walls seem to be responsible for superconductivity in iron doped 1$T$-TaS$_2…
Thermopower as sensitive probe of electronic nematicity in iron pnictides
本文研究了EuFePDMATHABMM（As $_{1-x}$ P $_{x}$）$_2$退孪晶单晶的热电势和电阻率的面内各向异性。与电阻率各向异性相比，热电势各向异性在远高于结构和磁性相变的温度下更明显并且已经清晰可见。最显著的是，热电势各向异性在结构转变下方改变符号。这是与两个贡献的相互作用，由于各向异性散射和轨道极化，这在高温和低温下分别占主导地位。
Mechanical strain is a powerful technique for tuning electronic structure and interactions in quantum materials. In a system with tetragonal symmetry, a tunable uniaxial in-plane strain can be used to probe nematic correlations in the same way that a tunable magnetic field is used to probe magnetic correlations. Here, we present a new spectroscopic scanned probe technique that provides atomic-resolution insight into the effect of anisotropic strain on the electronic structure. We use this technique to study nematic fluctuations and nematic order across the phase diagram of a prototypical iron-…
Detwinning of magnetic (nematic) domains in Fe-based superconductors has so far only been obtained through mechanical straining, which considerably perturbs the ground state of these materials. The recently discovered non-mechanical detwinning in EuFe$_{2}$As$_{2}$ by ultra-low magnetic fields offers an entirely different, non-perturbing way to achieve the same goal. However, this way seemed risky due to the lack of a microscopic understanding of the magnetically driven detwinning. Specifically, the following issues remained unexplained: (i) ultra-low value of the first detwinning field of $\s…
Both cuprates and iron-based superconductors demonstrate nematicity, defined as the spontaneous breaking of rotational symmetry in electron systems. The nematic state can play a role in the high-transition-temperature superconductivity of these compounds. However, the microscopic mechanism responsible for the transport anisotropy in iron-based compounds remains debatable. Here, we investigate the electronic anisotropy of CaFeAsF by measuring its interlayer resistivity under magnetic fields with varying field directions. Counterintuitively, the interlayer resistivity was larger in the longitudi…
