相关论文: Site-selective Mott transition in rare earth nicke…

Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in $R_2$Ir$_2$O$_7$ ($R$=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating…

The metal-insulator transition and the problem of d-electron delocalization are investigated in the pyrite system NiS_{2-x}Se_x under pressure using density functional theory (DFT). We test several approximations, including the generalized…

The perovskite SrIrO3 is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be…

The metal to insulator transition (MIT) in Mott-Hubbard systems is one of the most important discoveries in condensed matter physics, and results in abrupt orbital transitions from the insulating to metallic phases by elevating temperature…

Spin reorientation and magnetisation reversal are two important features of the rare-earth orthorhombic provskites ($RM$O$_{3}$'s) that have attracted a lot of attention, though their exact microscopic origin has eluded researchers. Here,…

Metal-insulator transitions in pyrochlore iridates (A2Ir2O7) are believed to occur due to subtle interplay of spin-orbit coupling, geometric frustration, and electron interactions. In particular, the nature of magnetic ordering of iridium…

Superconductivity in the iron pnictides and chalcogenides is closely connected to a bad-metal normal state and a nearby antiferromagnetic order. Therefore, considerable attention has been focused on the role of electron correlations and…

Motivated by the recent theoretical materials design of superconducting $d^9$ nickelates for which the charge transfer from the NiO$_2$ to the block layer is completely suppressed [M. Hirayama $\textit{et al.}$, Phys. Rev. B $\textbf{101}$,…

We present a computational study of resonant inelastic x-ray scattering (RIXS) and x-ray absorption in a representative rare-earth nickelate LuNiO$_3$. We study the changes in the spectra across the metal-insulator/site-disproportionation…

This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…

Motivated by the current interest in the understanding of the Mott insulators away from half filling, observed in many perovskite oxides, we study the Mott metal-insulator transition (MIT) in the doped Hubbard-Holstein model using the…

Double perovskite oxides (DPOs) with two transition metal ions ($A_2$$BB^\prime$O$_6$) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial thin films on single…

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…

To investigate the detailed magnetic properties of a recently discovered superconducting nickelate Nd6Ni5O12, we performed the first-principles electronic structure calculation based on density functional theory. The band dispersion,…

Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…

The material class of rare earth nickelates with high Ni$^{3+}$ oxidation state is generating continued interest due to the occurrence of a metal-insulator transition with charge order and the appearance of non-collinear magnetic phases…

Density functional theory is used to investigate the effect of biaxial strain on the structural, electronic and magnetic properties of [111]-oriented NdNiO$_3$, as a representative of the rare-earth perovskites that undergo…

Transition metal oxides, in particular, 3d or 4d perovskites have provided diverse emergent physics that originates from the coupling of various degrees of freedom such as spin, lattice, charge, orbital, and also disorder. 5d perovskites…

The prediction of high $T_c$ superconductivity in layers of LaNiO$_3$ through orbital engineering has led to extensive research efforts over the last fifteen years. During this period, a plethora of thin films and heterostructures based…

We present a general methodology that enables the disentanglement of the electronic and lattice contributions to the metal-insulator transition by building an energy landscape from numerical solutions of the equation of state. The…