Related papers: Single-band tight-binding parameters for Fe-MgO-Fe…
Motivated by observation of very high tunnel magnetoresistance (TMR) in Fe-MgO-Fe magnetic tunnel junction devices, we propose a theoretical model for these devices based on a single-band tight-binding approximation. An effort is made to…
In this paper we present theoretical studies of spin dependent transport in Fe/Cr/MgO/Fe tunnel junctions with non-collinear alignment of magnetizations of metallic layers comprising these MTJs. Calculations are performed with use of…
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…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
We study tunneling in semiconductor heterostructures where the constituent materials can have a direct or indirect bandgap. In order to have a good description of the lowest conduction band, we have used the nearest-- neighbour $sp^3s^*$…
We developed a parametrization of transmission probability that reliably captures essential elements of the tunneling process in magnetic tunnel junctions. The electronic structure of Fe/MgO system is calculated within the quasiparticle…
We present transport measurements of silicon MOS split gate structures with and without Sb implants. We observe classical point contact (PC) behavior that is free of any pronounced unintentional resonances at liquid He temperatures. The…
Oxide heterostructures allow for detailed studies of 2D electronic transport phenomena. Herein, different facets of magnetotransport in selected spin-orbit-coupled systems are analyzed and characterized by their single-band and multiband…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
The electronic transport properties of two junctions (BGB, GBG) made of borophene (B) and graphene (G) are investigated. Using the transfer matrix method with Chebyshev polynomials, we have studied single and multiple barriers in a…
We present a scaling analysis of electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube length within the coherent transport regime, which takes fully into account atomic-scale…
In this contribution, we calculate the spin-dependent ballistic and coherent transport through epitaxial Fe/ZnSe (001) simple and double magnetic tunnel junctions with two different interface terminations: Zn-terminated and Se-terminated.…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
We study spin-dependent transport properties in magnetic tunneling junctions (MTJs) with semiconductor barriers, Fe/CuInSe$_2$/Fe(001) and Fe/CuGaSe$_2$/Fe(001). By analyzing their transmittances at zero bias voltage on the basis of the…
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…