相关论文: Electronic correlation, magnetic structure and mag…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…

The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…

We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…

We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

In the pursuit of developing routes to enhance magnetic Kitaev interactions in {\alpha}-RuCl3, as well as probing doping effects, we investigate the electronic properties of {\alpha}-RuCl3 in proximity to graphene. We study…

We investigate the electronic properties of a graphene and $\alpha$-ruthenium trichloride (hereafter RuCl$_3$) heterostructure, using a combination of experimental and theoretical techniques. RuCl$_3$ is a Mott insulator and a Kitaev…

We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in SrCrO$_{3}$, whereby the Cr cations disproportionate…

Curved magnets attract considerable interest for their unusually rich phase diagram, often encompassing exotic (e.g., topological or chiral) spin states. Micromagnetic simulations are playing a central role in the theoretical understanding…

Spin and charge are two interrelated properties of electrons. However, most of previous works on topological matter study the electronic and magnonic excitations separately. In this paper, by combining density functional theory calculations…

The moir\'e engineering of two-dimensional magnets opens unprecedented opportunities to design novel magnetic states with promises for spintronic device applications. The possibility of stabilizing skyrmions in these materials without…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…

In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…

We investigate in detail the $\nu=+1$ displacement-field-tuned interacting phase diagram of $L=3,4,5,6,7$ layer rhombohedral graphene aligned to hBN (R$L$G/hBN). Our calculations account for the 3D nature of the Coulomb interaction, the…

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.…