相关论文: Tight-Binding model for semiconductor nanostructur…

Justification of tight-binding model from Schroedinger formalism for various topologies of position-based semiconductor qubits is presented in this work. Simplistic tight-binding model allows for description of single-electron devices at…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…

We describe dynamics of spin and valley transitions driven by alternating electric fields in quantum dots defined electrostatically within semiconducting carbon nanotubes (CNT). We use the tight-binding approach to describe the states…

In the presence of spin-orbit coupling, quantum models for semiconductor materials are generally not exactly solvable. As a result, understanding of the strong spin-orbit coupling effects in these systems remains poor. Here we develop an…

We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em…

We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…

We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…

We report on a semi-empirical tight binding model for 3C-SiC including the effect of sp3d5s* orbitals and spin-orbital coupling. In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende…

Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…

Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…

We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…

Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…

We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s*…

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…