Related papers: Choosing Tight-Binding Models for Accurate Optoele…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
The shift current is part of the second-order optical response of materials with a close connection to topology. Here we report a sign inversion in the band-edge shift photoconductivity of the Haldane model when the system undergoes a…
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…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
We present a linear response calculation for twisted bilayer graphene. The calculation is performed for both the continuum and tight-binding models, with the aim of assessing the validity of the former. All qualitatively important features…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…
Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch…
A model for the extraction of the charge density dependent mobility and variable contact resistance in thin film transistors is proposed by performing a full derivation of the current-voltage characteristics both in the linear and…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
The derivation of effective spin models describing the low energy magnetic properties of undoped CuO_2-planes is reinvestigated. Our study aims at a quantitative determination of the parameters of effective spin models from those of a…
Using a multiple scattering technique, we derived closed-form expressions for effective constitutive parameters and electro/magneto-strictive tensor components for 2D bi-anisotropic metamaterials. Using the principle of virtual work, we…
We study the photoemission and optical conductivity response of the strongly correlated metallic system $Ca_xSr_{1-x}VO_3$. We find that the basic features of the transfer of spectral weight in photoemission experiments and the unusual…
We study spectral and transport properties of one-dimensional tight-binding $\mathcal{PT}$-symmetric chains with alternating couplings. Based on the transfer matrix method, we have analytically developed the expressions for the transmission…
We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…
Dilute-N GaPAsN alloys have great potential for optoelectronics lattice-matched to Si. However, there is a lack of systematic calculation of the optical response of these alloys. The present paper uses the sp^3d^5s^*s_N tight-binding model…
Using the tight-binding model and density functional theory, the topological invariant of the two-dimensional (2D) group III-V and IV-IV compounds are studied in the absence and the presence of an external perpendicular electric field and…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
The deformation potentials of cubic semiconductors are re-examined from the point of view of the extended-basis $sp^3d^5s^*$ tight-binding model. Previous parametrizations had failed to account properly for trigonal deformations, even…