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Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes…
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…
Here we show that ordinary band structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations…
The recently-introduced Topological Heavy Fermion (THF) model [Phys. Rev. Lett. 129, 047601] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling…
Thermal spin-transfer torque describes the manipulation of the magnetization by the application of a heat flow. The effect has been calculated theoretically by Jia et al. in 2011. It is found to require large temperature gradients in the…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
We investigate the spin-polarized ballistic transport in a three-terminal Zigzag graphene nanoribbon (ZGNR) device using a tight binding model, non-equilibrium Green function formalism within the Landauer-B\"{u}ttiker framework. We study…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
Numerical utilities of the Contact Block Reduction (CBR) method in evaluating the retarded Green's function, are discussed for 3-D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k\cdotp (KP) band…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
Charge and spin transport in a junction involving two triplet superconductors and a ferromagnetic barrier are studied. We use Bogoliubov-de Gennes wavefunctions to construct the Green's function, from which we obtain the Josephson currents…
We theoretically study the transport properties of a supramolecular spin valve, consisting of a carbon nanotube with two attached magnetic molecules, weakly coupled to metallic contacts. The emphasis is put on analyzing the change of the…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters…
In a number of current experiments in the field of spin-caloritronics a temperature gradient across a nanostructured interface is applied and spin-dependent transport phenomena are observed. However, a lack in the interpretation and…
We present the study of transport properties of a superconducting wire with strong Rashba spin-orbit coupling for different orientations of an external magnetic field. Using the nonequilibrium Green's functions in the tight-binding approach…