相关论文: Semiconductor effective charges from tight-binding…

We introduce and classify nonequivalent commensurate stackings for bilayer dice or $\mathcal{T}_3$ lattice. For each of the four stackings with vertical alignment of sites in two layers, a tight-binding model and an effective model…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…

Soft-Collinear Effective theory is used to perform threshold resummation for W and Z production at large transverse momentum to next-to-next-to-leading logarithmic accuracy including matching to next-to-leading fixed-order results. The…

We studied the edge states and transverse electron focusing in the presence of spin-orbit interaction in a two dimensional electron gas. Assuming strong spin-orbit coupling we derived semiclassical quantization conditions to describe the…

We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…

The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…

We derive an effective quasiparticle tight-binding model which is able to describe with high accuracy the low-energy electronic structure of Sr2RuO4 obtained by means of low temperature angle resolved photoemission spectroscopy. Such…

This is a full-paper of the paper(Physica C341-348, 259(2000)) published previously. The effective charge and the Coulomb energy are justified by means of measurement. Theoretical calculations of the effective mass depending on band filling…

We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…

We study the quantum transition from a strongly correlated metal, with heavy fermionic quasiparticles, to a metal with commensurate charge or spin density wave order. To this end, we introduce and numerically analyze a large dimensionality…

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…

In this work we study the resonances near the thresholds of the open heavy-flavor hadrons using the effective-range-expansion method. The unitarity, analyticity and compositeness coefficient are also taken into account in our theoretical…

Transverse thermoelectric effects interconvert charge and heat currents in orthogonal directions due to the breaking of either time-reversal symmetry or structural symmetry, enabling simple and versatile thermal energy harvesting and…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…

To explore conditions underlying the superconductivity in electron-doped TiNCl where T$_c$ = 16 K, we calculate the electronic structure, Wannier functions and spin and charge susceptibilities using first-principles density functional…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…

We obtained the analytical expression for the effective thermoelectric properties and dimensionless figure of merit of a composite with interfacial electrical and thermal resistances using a micromechanics-based homogenisation. For the…