相关论文: Topological Phases in Oxide Heterostructures with …
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
The magnetic phase diagram of the perovskite-type Ti oxides as a function of the GdFeO3-type distortion is examined by using the Hartree-Fock analysis of a multiband d-p Hamiltonian from a viewpoint of competitions of the spin-orbit…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
We investigate the one-body dissipation dynamics in heavy-ion collisions of $^{16}{\rm O}$+$^{16}{\rm O}$ using a fully three-dimensional time-dependent Hartree-Fock (TDHF) theory with the modern Skyrme energy functional and without any…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
Appropriately designed transition metal oxide heterostructures involving small band gap Mott insulators are argued to support spatially separated electron and hole gasses at equilibrium. Spatial separations and carrier densities favoring…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
To describe the metal insulator transition in the new oxide TlSr2CoO5 we investigate its electronic structure by LDA and model Hartree-Fock calculations. Within LDA we find a homogeneous metallic and ferromagnetic ground state, but when…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
We show how quasi-one-dimensional correlated insulating states arise at two-thirds filling in organometallic multinuclear coordination complexes described by layered decorated honeycomb lattices. The interplay of spin-orbit coupling and…
Important efforts have been dedicated in the past few years to describe near-barrier heavy-ion collisions with microscopic quantum theories like the time-dependent Hartree-Fock approach and some of its extensions. However, this field is…
We provide a discussion of issues related to the center-of-mass motion and cross-channel coupling in applications of the time-dependent Hartree-Fock (TDHF) theory to heavy-ion collisions. We find that the entrance channel dynamics of a…
In the search for topological phases in correlated electron systems, iridium-based pyrochlores A2Ir2O7 -- materials with 5d transition-metal ions -- provide fertile grounds. Several novel topological states have been predicted but the…
Since topological insulators were theoretically predicted and experimentally observed in semiconductors with strong spin-orbit coupling, more and more attention has been drawn to topological materials which host exotic surface states. These…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The two orbital Hubbard model, with the electrons additionally coupled to a complex magnetic background, arises in the pyrochlore molybdates. The background involves local moments Hund's coupled to the electrons, driving double exchange…
Higher-form symmetries are a valuable tool for classifying topological phases of matter. However, emergent higher-form symmetries in interacting many-body quantum systems are not typically exact due to the presence of topological defects.…
We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energetically favored at any density against the homogeneous…
In many transition metal compounds, in particular those containing Fe^{2+} and Co^{3+}, there occur spin-state transitions between low-spin and high-spin (or intermediate-spin) states. We show that typical interactions between similar…