相关论文: Real-space mapping of electronic orbitals

Heavy-ion collision experiments offer a unique opportunity to explore the early stages of the Universe by creating matter under extreme conditions of high temperature and baryon density. The properties of such matter are governed by the…

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…

The simultaneous occurrence of electric-field controlled superconductivity and spin-orbit interaction makes two-dimensional electron systems (2DES) constructed from perovskite transition metal oxides promising candidates for the next…

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$p\sigma$ and $p\pi$ orbitals using the polarization dependence of x-ray…

Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…

Electron microscopy has shown to be a very powerful tool to map the chemical nature of samples at various scales down to atomic resolution. However, many samples can not be analyzed with an acceptable signal-to-noise ratio because of the…

The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…

We performed numerical calculations of the local density of states (LDOS) at disorder induced localization-delocalization transitions. The LDOS defines a spatial measure for fixed energy and a spectral measure for fixed position. At the…

Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…

The popular dual electronic (Mott) and structural (Peierls) transitions in VO2 are explored using x-ray absorption spectromicroscopy with high spatial and spectral resolutions. It is found that during both heating and cooling, the…

Tungsten is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterisation of tungsten and tungsten-based compounds is X-ray photoelectron…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

Conventional two-dimensional electron gases are realized by engineering the interfaces between semiconducting compounds. In 2004, Ohtomo and Hwang discovered that an electron gas can be also realized at the interface between large gap…

Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…

The 2D TI edge states are considered within the Volkov-Pankratov (VP) Hamiltonian. A smooth transition between TI and OI is assumed. The edge states are formed in the total gap of homogeneous 2D material. A pair of these states are of…

Equation of state (EOS) describes the thermodynamic properties of substances. It has important applications in many fields such as power mechanics, geophysics, astrophysics, and detonation physics. Currently, most EOSs have been constructed…

Electronic energy loss of hydrogen ions in HfO2 was investigated in a wide energy range in the medium and low energy ion scattering regime. Experiments by Time-Of-Flight Medium-Energy Ion Scattering (TOF-MEIS) with proton and deuteron…

In this Thesis, a study of the electronic structure of two Ti-based oxide systems, TiO2 thin films and the ultra-thin LaAlO3-SrTiO3 (LAO-STO) heterojunctions, is given. A weak room-temperature ferromagnetism (FM) has been detected in…

We study electronic states of multilayer cuprates in the normal phases as functions of the number of CuO_2 planes and the doping rate. The resonating valence bond wave function and the Gutzwiller approximation are used for a two-dimensional…