Related papers: Transferable tight binding model for strained grou…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…

Superconducting thin-film metamaterial resonators can provide a dense microwave mode spectrum with potential applications in quantum information science. We report on the fabrication and low-temperature measurement of metamaterial…

Transistors based on III-V semiconductor materials have been used for a variety of analog and high frequency applications driven by the high electron mobilities in III-V materials. On the other hand, the hole mobility in III-V materials has…

In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…

We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…

We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…

The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…

We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…

Currently known topological insulators (TIs) are limited to narrow gap compounds incorporating heavy elements, thus severely limiting the material pool available for such applications. We show via first-principle calculations how a…

We present an empirical model for the nearballistic transport in carbon nanotube (CNT) transistors used as strain sensors. This model describes the intrinsic effect of strain on the transport in CNTs by taking into account phonon scattering…

Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…

We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…

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…

Based on the technique of quasiclassical Green's functions, we construct a theoretical framework for describing heterostructures consisting of superconductors and/or spin-polarized materials. The necessary boundary conditions at the…

We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…

Semiconductivity and superconductivity are remarkable quantum phenomena that have immense impact on science and technology, and materials that can be tuned, usually by pressure or doping, to host both types of quantum states are of great…