Related papers: Single-band tight-binding parameters for Fe-MgO-Fe…
Nanotransistors typically operate in far-from-equilibrium (FFE) conditions, that cannot be described neither by drift-diffusion, nor by purely ballistic models. In carbonbased nanotransistors, source and drain contacts are often…
Electron transport properties of a non-interacting mesoscopic ring sandwiched between two metallic electrodes are investigated by the use of Green's function formalism. We introduce a parametric approach based on the tight-binding model to…
We study the possibility of spin injection from Fe into Si(001), using the Schottky barrier at the Fe/Si contact as tunneling barrier. Our calculations are based on density-functional theory for the description of the electronic structure…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
We study electronic transport in junctions consisting of a superconductor electrode and two ferromagnet (F) leads in which crossed Andreev reflections (CAR) and elastic cotunnelings are accommodated. We model the system using an extended…
We study ballistic thermal transport in Heisenberg spin chain with nearest-neighbor ferromagnetic interactions at low temperatures. Explicit expressions for transmission coefficients are derived for thermal transport in a periodic spin…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…
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…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding (TB) and…
We performed systematic transport measurements on FeSe single crystals with applying in-plane biaxial strain $\varepsilon$ ranging from -0.96% to 0.23%. Biaxial strain was introduced by firmly gluing samples to various substrate materials…
We prepared magnetic tunnel junctions with one ferromagnetic and one superconducting Al-Si electrode. Pure cobalt electrodes were compared with a Co-Fe-B alloy and the Heusler compound Co2FeAl. The polarization of the tunneling electrons…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
We have investigated the spin-dependent transport properties of GaMnAs-based three-terminal semiconductor spin hot-carrier transistor (SSHCT) structures. The emitter-base bias voltage VEB dependence of the collector current IC, emitter…