相关论文: Charge redistribution at Pd surfaces: ab initio gr…

We investigate the high temperature phase of layered manganites, and demonstrate that the charge-orbital phase transition without magnetic order in La$_{0.5}$Sr$_{1.5}$MnO$_4$ can be understood in terms of the density wave instability. The…

In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…

Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…

Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density…

First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…

First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…

The 4H\textsubscript{b} polytype of TaS$_2$ is a natural heterostructure of H and T-type layers. Intriguing recent evidence points towards a possibly chiral superconducting ground state, unlike the superconductivity found in other polytypes…

The effective crystal field in multi-orbital correlated materials can be either enhanced or reduced by electronic correlations with crucial consequences for the topology of the Fermi surface and, hence, on the physical properties of these…

The number of electronic bands is usually considered invariant regardless of the electron density in a band picture. However, in interacting systems, the spectral-weight distribution generally changes depending on the electron density, and…

Charge reversal of the planar electrical double layer is studied by means of a well known integral equations theory. By a numerical analysis, a diagram is constructed with the onset points of charge reversal in the space of the fundamental…

Doublet Lambda d scattering and the hypertriton are studied in the framework of an effective field theory for large scattering lengths. As in the triton case, consistent renormalization requires a one-parameter three-body force at leading…

We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type…

Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…

This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…

The relationship between surfaces of constant charge density and triply-periodic minimal surfaces (TPMS) has been the subject of considerable speculation over many years. Zero-potential surfaces generated by an electrostatic field from a…

We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated as additional degrees of freedom which evolve in time so as…

Based on DFT calculations, we present the basic electronic structure of CuPb9(PO4)6O (Cu-doped lead apatite, LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the…

We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…