We studied the electronic structure of $β$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in $β$-uranium are moderate. More interesting, their strengths are site selective, depending on the averaged bond length between the present uranium atom and its neighbors. As a consequence, the 5$f$ density of states, occupation matrices, and charge distributions of $β$-uranium manifest strongly site dependence.
We investigate the physical properties of a single crystal of uranium telluride U$_{7}$Te$_{12}$. We have confirmed that U$_{7}$Te$_{12}$ crystallizes in the hexagonal structure with three nonequivalent crystallographic uranium sites. The paramagnetic moments are estimated to be approximately 1 $μ_{\rm B}$ per the uranium site, assuming a uniform moment on all the sites. A ferromagnetic phase transition occurs at $T_{\rm C}=48$ K, where the in-plane magnetization increases sharply, whereas the out-of-plane component does not increase significantly. With decreasing temperature further below $T_…
Site-Selective Mott Transition in a Quasi-One-Dimensional Vanadate V6O13
利用轨道分辨51 V核磁共振谱研究了准一维体系V6 O 13的金属-绝缘体转变的微观机制。我们发现，过渡涉及一个网站选择性d轨道的顺序提升两个VO 6链中的一个的双重轨道简并。另一个链在整个过渡中在单占据的dxy轨道上留下顺磁矩。这两条链分别稳定了基态的轨道辅助自旋Peierls态和反铁磁长程序。择位Mott跃迁可能是反常金属和Mott-Peierls对偶性的一个来源。
We investigate the electronic structure of the highly anisotropic $β$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to site and orbital selective electronic correlations, with coherent Pu-5$f_{5/2}$ states and very incoherent Pu-5$f_{7/2}$ states. The Hund's coupling is essential for determining the level of correlations of electrons in Pu-5$f$ states, and for the quasiparticle multiplets features in the Pu-5$f$ spectral function.
Site-Selective NMR in the Quasi-1D Conductor beta-Sr0.33V2O5
我们报告51 V NMR实验中的金属相的准一维（1D）导体β-Sr 0. 33V2O5。的奈特位移和四极分裂的所有六个钒网站被确定为一个功能的磁场的方向垂直于导电的b轴。三个一维结构单元的磁性是显着的异质性。特别地，V2梯单元在两个（V2a和V2b）位点之间显示出明显的电荷分离。在其中一个位置，Knight位移和1/（T1T）的绝对值随着温度的降低而急剧增加，表明铁磁相关的发展。
Strong magnetocrystalline anisotropy is a well-known property of uranium compounds. The almost isotropic ferromagnetism in $\mathrm{U_{4}Ru_{7}Ge_{6}}$ reported in this paper represents a striking exception. We present results of magnetization, AC susceptibility, thermal expansion, specific heat and electrical resistivity measurements performed on a $\mathrm{U_{4}Ru_{7}Ge_{6}}$ single crystal at various temperatures and magnetic fields and discuss them in conjunction with results of first-principles electronic-structure calculations. $\mathrm{U_{4}Ru_{7}Ge_{6}}$ behaves as an itinerant 5$f$-el…
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…
We have used high-resolution resonant inelastic x-ray scattering (RIXS) to study a thin film of NdNiO$_3$, a compound whose unusual spin- and bond-ordered electronic ground state has been of long-standing interest. Below the magnetic ordering temperature, we observe well-defined collective magnon excitations along different high-symmetry directions in momentum space. The magnetic spectra depend strongly on the incident photon energy, which we attribute to RIXS coupling to different local electronic configurations of the expanded and compressed NiO$_6$ octahedra in the bond-ordered state. Both …
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. Mössbauer spectroscopy, X-ray diffraction and electrical transport measurements on Fe$_2$O$_3$ to 100 GPa, along with dynamical mean-field theory (DFT+DMFT) calculations, reveal this site-selective Mott transition between 50 and 68 GPa, such that the metallization can be described by ($^\rm{VI}$Fe$^{3+\rm{HS}}$)$_2$O$_3$ [$R\bar{3}c$ structure] $\overrightarrow{\tiny\rm{50~GPa}}$ ($^\rm{VIII}$Fe$^{3+\rm{HS~VI}}$Fe$^\rm…
Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature superconducting phases. In manganites, doping results in exotic physics such as insulator-metal transitions (IMT), colossal magnetoresistance (CMR), orbital- or charge-ordered (CO) or charge-disproportionate (CD) states. In most oxides, antiferromagnetic order and charge-disproportionation are asssociated with insulating behavior. Here we report the realization of …
$Fe_3O_4$ is a mixed-valence strongly correlated transition metal oxide which displays the intriguing metal to insulator Verwey transition. Here we investigate the electronic and magnetic structure of $Fe_3O_4$ by a unique combination of high-resolution Fe 2p3d resonant inelastic scattering magnetic circular (RIXS-MCD) and magnetic linear (RIXS-MLD) dichroism. We show that by coupling the site selectivity of RIXS with the magnetic selectivity imposed by the incident polarization handedness, we can unambiguously identify spin-flip excitations and quantify the exchange interaction of the differe…
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum nickelate with oxygen vacancies, LaNiO$_{3-x}$, exhibits the metal-to-insulator transition as the oxygen vacancy level $x$ increases from the stoichiometric LaNiO$_3$. In particular, LaNiO$_{2.5}$ exhibits a paramagnetic insulating phase, also stabilizing an antiferromagnetic state below $T_N\simeq152$K. Here, we study the electronic structure and energetics of La…
Site-selective $^{63}$Cu NMR study of the vortex cores of Tl$_{2}$Ba$_{2}$CuO$_{6+δ}$
本文报道了在$T_{c}$ = 85 K下对过掺杂TlPDMATHABMN Ba $_{2}$ CuO $_{6+δ}$的涡旋芯态的择位$^{63}$ Cu NMR研究。我们观察到一个相对较高的密度的低能量准粒子激发的涡核中的磁场为7.4847 T沿c轴，相比之下，YBa $_{2}$铜$_{3}$ O $_{7-δ}$。
Inspired by the physics of rare earth nickelates, we study the photoemission (PES) and resonant inelastic X-ray scattering (RIXS) spectra of a correlated electron system with two types of insulating sublattices. Sublattice A is characterized by a hybridization gap and a low-spin state, while sublattice B features a Mott gap and a local magnetic moment. We show how the coupling of these two qualitatively different insulating states affects the dynamics of photo-induced charge carriers and how the nonequilibrium states manifest themselves in the PES and RIXS signals. In particular, we find that …
We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory (DFT+DMFT). Our results capture the experimentally observed crystal structures and identify the unsaturated Pb $6s$ - O $2p$ bonds as the driving force beyond the complex physics of PbCoO$_3$. We provide a geometrical analysis of the structural distortions and we discuss their implications, in particular, the internal doping, which triggers transition between phases …
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties, equation of state, and phase stability is of fundamental importance for understanding the properties and evolution of the Earth's interior. Here, we study the electronic structure, magnetic state, and lattice stability of Fe$_2$O$_3$ at ultra-high pressures using the density functional plus dynamical mean-field theory (DFT+DMFT) approach. In the vicinity of a Mot…
We study the magnetic structure of the "stuffed" (Tb-rich) pyrochlore iridate Tb$_{2+x}$Ir$_{2-x}$O$_{7-y}$, using resonant elastic x-ray scattering (REXS). In order to disentangle contributions from Tb and Ir magnetic sublattices, experiments were performed at the Ir $L_3$ and Tb $M_5$ edges, which provide selective sensitivity to Ir $5d$ and Tb $4f$ magnetic moments, respectively. At the Ir $L_3$ edge, we found the onset of long-range ${\bf k}={\bf 0}$ magnetic order below $T_{N}^\text{Ir}\sim$ 71 K, consistent with the expected signal of all-in all-out (AIAO) magnetic order. Using a single-…
Cu substitution effects on the local magnetic properties of Ba(Fe_[1-x]Cu_[x])2As2: a site-selective 75-As and 63-Cu NMR study
我们利用$^{75}$ As和$^{63}$ Cu NMR技术的位置选择性来探测Cu取代对Ba（Fe $_{1-x}$ Cu $_x$）$_2$ As $_2$中FeAs平面的局部磁性的影响。我们发现，抑制反铁磁Fe自旋的Cu取代引起的波动是弱于一个简单的刚性带图片的基础上，其中每个Cu原子将捐赠3个电子的FeAs平面的天真的期望。$^{63}$ Cu和$^{75}$ As NMR数据之间的比较表明，自旋波动被抑制在Cu和它们邻近的Fe位在tetraquinone相，这表明强烈的本地性质的Cu替代效果。在Ba（Fe $_{1-x}$ Cu $_x$）$_2$ As $_2$的相图中，我们认为没有大的超导圆顶是由于在正交畸变的存在下出现了一个接近磁有序的FeAs面。
Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides. In this paper, we report the electronic structure and magnetic properties of Fe5O6 calculated by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. Our calculations indicate that Fe5O6 is a conductor at the ambient pressure with dominant Fe-3d density of states at the Fermi level. The magnetic moments of iron atoms at three non…
Remarkably, doping isovalent $d^{10}$ and $d^0$ cations onto the $B$'' site in $A_2B$'$B$''O$_6$ double perovskites has the power to direct the magnetic interactions between magnetic $B$' cations. This is due to changes in orbital hybridization, which favors different superexchange pathways, and leads to the formation of alternative magnetic structures depending on whether $B$'' is $d^{10}$ or $d^0$. Furthermore, the competition generated by introducing mixtures of $d^{10}$ and $d^0$ cations can drive the material into the realms of exotic quantum magnetism. Here, a W$^{6+}$ $d^0$ dopant was i…
Phase transitions, compensation phenomenon and magnetization of a ferro-ferrimagnetic ternary alloy AB$_ρ$C$_{1-ρ}$ composed of three different kinds of magnetic ions A, B and C with the spin magnitude 1/2, 1 and 3/2 are examined within the framework of a mixed-spin Ising model on a honeycomb lattice with a selective annealed site disorder on one of its two sublattices. It is supposed that the first sublattice of a bipartite honeycomb lattice is formed by the spin-1/2 magnetic ions, while the sites of the second sublattice are randomly occupied either by the spin-1 magnetic ions with a probabi…
Orbital-Selective Coexistence of Interlayer Spin-Singlet Formation and SDW Order with Anomalous Spin Reconfiguration in Bilayer Nickelate La$_{3}$Ni$_{2}$O$_{7}$ Revealed by $^{17}$O-NMR
The University of Osaka（大阪大学）；The University of Tokyo（东京大学）；National Institute for Materials Science (NIMS)（国立材料研究所）
