相关论文: Charge redistribution at Pd surfaces: ab initio gr…
The collective reorganization of electrons into a charge density wave has long served as a textbook example of an ordered phase in condensed matter physics. Two-dimensional square lattices with $p$ electrons are well-suited to the…
We have investigated the electronic structure of iridates in the double perovskite crystal structure containing either Ir$^{4+}$ or Ir$^{5+}$ using hard x-ray photoelectron spectroscopy. The experimental valence band spectra can be well…
We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
The claims that a copper-substituted lead apatite, denoted as CuPb$_9$(PO$_4$)$_6$OH$_2$, could be a room-temperature superconductor have led to an intense research activity. While other research groups did not confirm these claims, and the…
In a multiorbital model of the cuprate high-temperature superconductors soft antiferromagnetic (AF) modes are assumed to reconstruct the Fermi surface to form nodal pockets. The subsequent charge ordering transition leads to a phase with a…
LaAlO$_{3}$/SrTiO$_{3}$ heterostructure with polar and non-polar constituents has been shown to exhibit interface metallic conductivity due to fractional charge transfer to the interface. The interface reconstruction by electron…
We address the steady-state behavior of a system consisting of several correlated monoatomic layers sandwiched between two metallic leads under the influence of a bias voltage. In particular, we investigate the effect of the local Hubbard…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
Metallic LaAlO$_3$/SrTiO$_3$ (LAO/STO) interfaces attract enormous attention, but the relationship between the electron mobility and the sheet electron density, $n_s$, is poorly understood. Here we derive a simple expression for the…
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We compute the isotope shifts of the \emph{total} electron binding energy of neutral atoms and singly charged ions up to element $Z=120$, using relativistic Hartree-Fock method including the Breit interaction. Field shift coefficients are…
Transition metal-phtahalocyanine(Pc) compound, TPP[Fe(Pc)(CN)$_2$]$_2$, which is one of molecular conductors of charge transfer type with 3/4-filled conduction band consisting of LUMO of Pc molecules, shows characteristic features in…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…