Related papers: Layer controlled orbital selective Mott transition…
We investigate the correlation-induced Mott, magnetic, and topological phase transitions in artificial (111) bilayers of perovskite transition-metal oxides LaAuO$_3$ and SrIrO$_3$ for which the previous density-functional theory…
Recent experiments have shown that the reduced multilayer rare-earth (RE) nickel oxides of form RE$_{p+1}$Ni$_p$O$_{2p+2}$ may belong to the novel family of superconducting lanthanide nickelates. Here, the correlated electronic structure of…
Motivated by the potential for cuprate-like superconductivity in monolayer rare-earth nickelate superlattices, we study the effects of crystal field splitting, lattice distortions and strain on the charge, magnetic, and orbital order in…
The latest discovery of high temperature superconductivity near 80K in La3Ni2O7 under high pressure has attracted much attention. Many proposals are put forth to understand the origin of superconductivity.The determination of electronic…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Quantum transitions between the Mott insulator and metals by controlling filling in two-dimensional square lattice are characterized by a large dynamical exponent $z=4$ where the origin of unusual metallic properties near the Mott insulator…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…
The orbital-selective electronic behavior is one of the most remarkable manifestations of strong electronic correlations in multi-orbital systems. A prominent example is the orbital-selective Mott transition (OSMT), which is characterized…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
The competition between collective quantum phases in materials with strongly correlated electrons depends sensitively on the dimensionality of the electron system, which is difficult to control by standard solid-state chemistry. We have…
We elucidate the electronic structure and quantum many-body instabilities of the monolayer nickelate La2NiO4 under hydrostatic pressure using a combination of density functional theory, dynamical mean-field theory (DFT+DMFT), and random…
We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we…
Three low-valence layered nickelates with general formula La$_3$Ni$_2$O$_{7-\delta}$ ($\delta$=0.0, 0.5, 1) are studied by ab initio techniques. Both the insulating and metallic limits are analyzed, together with the compound at the Mott…
Superconductivity has been demonstrated in the family of multi-layered nickelates La$_3$Ni$_2$O$_7$ and La$_4$Ni$_3$O$_{10}$. Key questions remain open regarding the low-energy electronic states that support superconductivity in these…
An anomalous $(2\times2)$ charge density wave (CDW) phase emerges in monolayer 1T-TiTe$_2$ which is absent for the bulk compound, and whose origin is still poorly understood. Here, we investigate the electronic band structure evolution…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
A set of broken symmetry two-dimensional ground states are predicted in (111)-oriented (LaNiO$_3$)$_N$/(LaAlO$_3$)$_M$ ($N$/$M$) superlattices, based on density functional theory (DFT) calculations including a Hubbard $U$ term. An…
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the…