The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes Coulomb correlation. The presented results indicate that ferromagnetism arises for adequate values of hybridization (V), correlation (U) and occupation number($n_σ$). Some similarities with Dynamical Mean-Field Theory (DMFT) are indicated.
Theory of magnetoelectric resonance in two-dimensional $S=3/2$ antiferromagnet ${\rm Ba_2CoGe_2O_7}$ via spin-dependent metal-ligand hybridization mechanism
We present a simple, but very realistic, model for a description of pressure induced valence and metal-insulator transitions in mixed valence systems. It is based on the extended Falicov-Kimball model and the supposition that the key interaction governing these transitions is the nonlocal hybridization between the localized $f$ and itinerant $d$ electrons. Taking into account, in addition, the~parametrization between the external pressure and the $d$-$f$ hybridization (the experimental fact), the model is able to describe, at least qualitatively, valence as well as metal-insulator transitions …
Applicability of Anderson and Hubbard model for Ce metal and cerium heavy fermion compounds
研究了在金属铈和铈重费米子化合物的电子结构计算中考虑格位间$f-f$杂化的重要性。我们证明，对于重费米子系统，如铈化合物CeCu $_2$ Si $_2$ $f-f$杂化可以忽略不计，安德森模型的应用是合理的。另一方面，对于铈金属，$f-f$杂化足够强以提供与$4f$和巡回电子之间的杂化相当的杂化功能的贡献。我们认为，在Ce的情况下，只有最一般的哈伯德和安德森模型相结合的哈密顿量应使用。
In a magnetic multilayer, the spin transfer between localized magnetization dynamics and itinerant conduction spin arises from the interaction between a normal metal and an adjacent ferromagnetic layer. The spin-mixing conductance then governs the spin-transfer torques and spin pumping at the magnetic interface. Theoretical description of spin-mixing conductance at the magnetic interface often employs a single conduction-band model. However, there is orbital hybridization between conduction $s$ electron and localized $d$ electron of the heavy transition metal, in which the single conduction-ba…
The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous studies show that the hybridization between Ni-dx2-y2 and rare-earth-d orbitals is very weak and thus RNiO2 is still a promising analog of CaCuO2. Here, we perform first-principles calculations to show that the hybridization between Ni-dx2-y2 orbital and itinerant electrons in RNiO2 is substantially stronger than previously thought. The dominant hybridizatio…
Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest example of strongly correlated metallic oxides. Here, we determine the effects of epitaxial strain on the electronic properties of SrVO$_3$ thin films, where the metal-oxide sublattice is corner-connected. Using x-ray absorption and x-ray linear dichroism at the V $L_{2,3}$ and O $K$-edges, it is observed that tensile or compressive epitaxial strain change the h…
Heavy fermion compounds exhibiting a ferromagnetic quantum critical point have attracted considerable interest. Common to two known cases, i.e., CeRh$_6$Ge$_4$ and YbNi$_4$P$_2$, is that the 4f moments reside along chains with a large inter-chain distance, exhibiting strong magnetic anisotropy that was proposed to be vital for the ferromagnetic quantum criticality. Here we report an angle-resolved photoemission study on CeRh6Ge4, where we observe sharp momentum-dependent 4f bands and clear bending of the conduction bands near the Fermi level, indicating considerable hybridization between condu…
The spin-crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this article, we explore the hybridization-induced spin-crossover in metal-organic complexes. We propose a minimal many-body model that captures the essence of the spin-state switching in a generic parameter space, thus providing insight into the underlying physics. Combining the model with density functional theory (DFT), we then study the spin-crossover in isomeric structures of Ni-porphyrin (Ni-TPP). We show that metal-ligand charge transfer…
We propose the concept of "hybridization-switching induced Mott transition" which is relevant to a broad class of ABO$_3$ perovskite materials including BiNiO$_3$ and PbCrO$_3$ which feature extended $6s$ orbitals on the A-site cation (Bi or Pb), and A-O covalency induced ligand holes. Using {\it ab initio} electronic structure and slave rotor theory calculations, we show that such systems exhibit a breathing phonon driven A-site to oxygen hybridization-wave instability which conspires with strong correlations on the B-site transition metal ion (Ni or Cr) to induce a Mott insulator. These Mott…
Fe$_5$GeTe$_2$ is a van der Waals (vdW)-coupled unconventional ferromagnetic metal with a high Curie temperature ($T_C$) exceeding 300 K. The formation of an anomalous ground state significantly below $T_C$ has received considerable attention, resulting in increased interest in understanding the spin-polarized electronic state evolution near the Fermi energy ($E_F$) as a function of temperature. Despite recent extensive studies, a microscopic understanding of the spin-polarized electronic structure around $E_F$ has not yet been established owing to the intrinsic complexity of both the crystal …
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature of the unconventional superconductivity and a competing charge order. Achieving orbital-specific control of the electronic structure to allow coupling pathways across adjacent planes would enable direct assessment of the role of dimensionality in the intertwined orders. Using Cu-$L_3$ and Pr-$M_5$ resonant x-ray scattering and first-principles calculations, …
Magnetic adatom chains on surfaces constitute fascinating quantum spin systems. Superconducting substrates suppress interactions with bulk electronic excitations but couple the adatom spins to a chain of subgap Yu-Shiba-Rusinov (YSR) quasiparticles. Using a scanning tunneling microscope, we investigate such correlated spin-fermion systems by constructing Fe chains adatom by adatom on superconducting NbSe$_2$. The adatoms couple entirely via the substrate, retaining their quantum spin nature. In dimers, we observe that the deepest YSR state undergoes a quantum phase transition due to Ruderman-K…
The heavy fermion state with Kondo-hybridization (KH), usually manifested in f-electron systems with lanthanide or actinide elements, was recently discovered in several 3d transition metal compounds without f-electrons. However, KH has not yet been observed in 4d/5d transition metal compounds, since more extended 4d/5d orbitals do not usually form flat bands that supply localized electrons appropriate for Kondo pairing. Here, we report a doping- and temperature-dependent angle-resolved photoemission study on 4d Ca2-xSrxRuO4, which shows the signature of KH. We observed a spectral weight transf…
Soft and hard x-ray orbital-resolved photoemission study of a strongly correlated Cd-Ce quasicrystal approximant
Julius-Maximilians-Universität Würzburg（维尔茨堡大学）；The University of Osaka（大阪大学）；RIKEN SPring-8 Center（理化学研究所SPring-8中心）；Institute for Open and Transdisciplinary Research Initiatives, The University of Osaka（大阪大学开放与跨学科研究倡议研究院）
We report angle-resolved photoemission spectroscopy and first-principles numerical calculations for the band structure evolution of the 3d heavy-fermion compound CaCu3Ru4O12. Below 200 K, we observed an emergent hybridization gap between the Cu 3d electron-like band and the Ru 4d hole-like band and the resulting flat band features near the Fermi energy centered around the Brillouin zone corner. Our results confirm the non-Kondo nature of CaCu3Ru4O12, in which the Cu 3dxy electrons are less correlated and not in the Kondo limit. Comparison between theory and experiment also suggests that other …
Motivated by the recent discovery of superconductivity in square-planar nickelates as well as by longstanding puzzling experiments in heavy-fermion superconductors, we study Cooper pairing between correlated $d$-electrons coupled to a band of weakly-correlated electrons. We perform self-consistent large N calculations on an effective $t-J$ model for the $d$-electrons with additional hybridization. Unlike previous studies of mixed-valent systems, we focus on parameter regimes where both hybridized bands are relevant to determining the pairing symmetry. For sufficiently strong hybridization, we …
Strong electron correlations and ligand hybridization for altermagnetism
The University of Texas at El Paso（埃尔帕索德克萨斯大学）；University of Delaware（特拉华大学）；Texas Tech University（德州理工大学）；Pusan National University（釜山国立大学）；Korea Institute for Advanced Study（韩国高等研究院）
