Ca 1-xSrxVO 3是一个Mott-Hubbard型关联电子系统，其带宽可以通过V-O-V键角来改变，但带宽控制对电子结构的实际影响在以往的光电子发射实验中一直存在争议。在这项工作中，带色散和费米面的SrVO 3和CaVO 3的角分辨光电子能谱进行了研究。在Fermi能级附近，观察到了由三个V3 dt 2g轨道形成的圆柱形Fermi面的三个能带。这两种化合物所观察到的能带宽度几乎是局域密度近似能带结构计算预测的一半，证实了电子相关引起的质量重整化。它已清楚地表明，在CaVO_3的d带的宽度比SrVO_3窄，定性与能带结构计算的结果一致。正交晶格畸变和电子关联的作用在观察到的带变窄进行了讨论。
英文摘要：
Ca1-xSrxVO3 is a Mott-Hubbard-type correlated electron system whose bandwidth can be varied by the V-O-V bond angle, but the actual effect of bandwidth control on the electronic structure has been controversial in previous photoemission experiments. In this work, band dispersions and Fermi surfaces of SrVO3 and CaVO3 are studied by angle-resolved photoemission spectroscopy. Near the Fermi level (EF), three bands forming cylindricalFermi surfaces derived from the three V 3d t2g orbitals have been observed. The observed band widths for both compounds are almost half of those predicted by local-density-approximation band-structure calculation, confirming mass renormalization caused by electron correlation. It has been clearly demonstrated that the width of the d band in CaVO3 is narrower than that in SrVO3, qualitatively consistent with the result of band-structure calculation. Roles of the orthorhombic lattice distortion and electron correlation in the observed band narrowing are discussed.
We have performed the photoemission and inverse photoemission experiments to elucidate the origin of Mott insulating states in A-site ordered perovskite CaCu$_3$Ti$_4$O$_{12}$ (CCTO). Experimental results have revealed that Cu 3$d$-O 2$p$ hybridized bands, which are located around the Fermi level in the prediction of the local-density approximation (LDA) band calculations, are actually separated into the upper Hubbard band at $\sim$ 1.5 eV and the lower Hubbard band at $\sim$ $-$1.7 eV with a band gap of $\sim$ 1.5-1.8 eV. We also observed that Cu 3$d$ peak at $\sim$ $-$3.8 eV and Ti 3$d$ peak…
A nearly free electron metal and a Mott insulating state can be thought of as opposite ends of possibilities for the motion of electrons in a solid. In the magnetic oxide metal PdCrO$_{2}$, these two coexist as alternating layers. Using angle resolved photoemission, we surprisingly find sharp band-like features in the one-electron removal spectral function of the correlated subsystem. We show that these arise because a hole created in the Mott layer moves to and propagates in the metallic layer while retaining memory of the Mott layer's magnetism. This picture is quantitatively supported by a …
We have studied the impact of non-local electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -- irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model is insulating at low …
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 …
Photoemission Signatures of Photoinduced Carriers and Excitons in One-Dimensional Mott Insulators
The University of Tokyo（东京大学）；Institute for Materials Research, Tohoku University（东北大学物质材料研究机构）；RIKEN Center for Emergent Matter Science (CEMS)（理化学研究所新兴物质科学中心）；Trans-Scale Quantum Science Institute, University of Tokyo（东京大学跨尺度量子科学研究所）
Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid functional pseudopotentials. We show that optical absorption spectrum can provide a clear fingerprint to distinguish between Mott-Hubbard, intermediate and charge-transfer insulators. This discrimination is reflected by the qualitative difference in peak satellites due to unique interplay between $d$-$d$ and $p$-$d$ excitations, thus allowing identification from experimental data alone, unlike the existing methods th…
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(π,π)$ Néel ordering (AF) is stable in a wide region of the phase diagram and almost completely veils the non-magnetic Mott transition for the unfrustrated case. However, AF is severely suppressed by the frustration and even with moderate frustrations the non-magnetic Mott transition takes place in the range where the intra-dimer hoppings are larger than the intra-plaquette hoppings.
We derived a simple metal-insulator criterion in analytical form for the doped Mott-Hubbard materials. Its readings closely related to the orbital and spin nature of the ground states of the unit cell. The available criterion readings (metal or insulator) in the paramagnetic phase points to the possibility of the insulator state of doped materials with the forbidden first removal electron states. According to its physical meaning the result is similar to Wilsons criterion in the itinerant electron systems. An application of the criterion to the high-Tc cuprates discussed.
We study the interplay of strong electron correlations and intra-triangle spin exchange at two-thirds filling of the single-orbital Hubbard model on the decorated honeycomb lattice using rotationally invariant slave bosons. We find that the spin exchange tunes between a spin-$1$ Mott insulator, a metal, and a spin-$0$ Mott insulator when the exchange is antiferromagnetic. The Mott insulators occur from effective intra-triangle multi-orbital interactions and are adiabatically connected to the ground state of an isolated triangle. An antiferromagnetic spin exchange, as determined by the Goodenou…
