Related papers: Analytical approach for type-II semiconductor sphe…
This work reviews foundations and applications of the complex-energy continuum shell model that provides a consistent many-body description of bound states, resonances, and scattering states. The model can be considered a quasi-stationary…
We apply perturbative effective mass theory as a broadly applicable theoretical model for quantum confinement (QC) in all Si and Ge nanostructures including quantum wells (QWs), wires (Q-wires) and dots (QDs). Within the limits of strong,…
The electronic properties of hydrogenated, spherical, Si/Ge and Ge/Si core-shell nanocrystals with a diameter ranging from 1.8 to 4.0 nm are studied within Density Functional Theory. Effects induced by quantum confinement and strain on the…
The electronic state of WTe2, a candidate of type-II Weyl semimetal, is investigated by using laser-based spin- and angle-resolved photoemission spectroscopy (SARPES). We prepare the pair of WTe2 samples, one with (001) surface and the…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to…
In this work we perform an ab-initio study of an ideal two-dimensional sample of 4He atoms, a model for 4He films adsorbed on several kinds of substrates. Starting from a realistic hamiltonian we face the microscopic study of the excitation…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
The shell-model-like approach is implemented to treat the cranking many-body Hamiltonian based on the covariant density functional theory including pairing correlations with exact particle number conservation. The self-consistency is…
Quantum shape effect appears under the size-invariant shape transformations of strongly confined structures. Such a transformation distinctively influences the thermodynamic properties of confined particles. Due to their characteristic…
Magnetic properties of two and three-dimensional clusters of quantum dots are studied with exact diagonalization of a generalized Hubbard model. We study the weak coupling limit, where the electrons interact only within a quantum dot and…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
Quantum wells (QWs) based on mercury telluride (HgTe) thin films provide a large scale of unusual physical properties starting from an insulator via a two-dimensional Dirac semimetal to a three-dimensional topological insulator. These…
The prospect of coupling a two-dimensional (2D) semiconductor heterostructure to a superconductor opens new research and technology opportunities, including fundamental problems in mesoscopic superconductivity, scalable superconducting…
The electronic structure of nanoscale moieties (such as molecules and quantum dots) governs the properties and performance of the bottom-up fabricated devices based on their assemblies. Accordingly, simple and faster experimental methods…
High quality WSe2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy (MBE). The combination of angle-resolved photoemission (ARPES), scanning tunneling…
In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its electronic structure. The EHT-parameters areoptimized to…