arXiv subjects

Yaorui Tan

Publications and source records attributed to Yaorui Tan.

5 recordsLinked to original sources

arXiv2026

Non-Hermitian Tight-Binding Bands in Graphene: Optical Conductivity, Strain Effects, and Bernal Bilayer Extension

Within the tight binding framework of graphenes {\pi} electron nearest neighbors, the Tan Bo model parametrizes transition energies t(dr) based on bond lengths and angles via the Mobius transformation combined with exponential decay. Comparisons between isotropic , geometrically anisotropic , and Slater Koster scales reveal that B = 0 is equivalent to the SK scheme, with L(B) reaching its optimum at Bopt = 0. The Hermitian assembly maintains the Dirac cone at the K point.The Tan Bo geometry dependent transition model and non Hermitian TB assembly scheme developed in this study provide a reproducible single particle benchmark and parameterization reference for future non Hermitian chemical calculations incorporating electron correlation effects in graphene systems.

cond-mat.mtrl-sci↗

arXiv2026

Electrostatic Screening Modulation of Graphene's Electronic Structure and the Helical Wavefunction Dominated Topological Properties

This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in an exponential manner with distance, which suppresses electron electron interactions. The hopping integrals exhibit a pronounced decrease over distance and shift with parameter variation. A band gap opens once the parameter exceeds a certain threshold. The density of states shows a prominent peak near the Fermi level, whereas the low-energy region remains largely unchanged. The low energy helical wave functions in graphene display topological characteristics, including pseudospin momentum locking and a {\pi} Berry phase, resulting in distinctive transport properties. By avoiding the Coulomb singularity, the model offers valuable insights for the engineering of screening in two-dimensional systems and the design of topological devices.

cond-mat.mes-hall↗

arXiv2024

Electronic Structure, mass fluctuation, and Localized Bond Properties of two-dimensional double-layer transition metal chalcogenide MX$_2$ (M = Mo, W; X = S, Se, Te) Calculated Based on Density Functional Theory and BBC model

This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band gaps, deformation bond energies, and non-Hermitian bonding characteristics across various MX2 compounds, we comprehensively examine their electronic properties and chemical bonding behavior. The results reveal that charge transfer plays a crucial role in electron mass fluctuations, with topological geometric analysis further confirming the impact of mass variations on atomic bonding and electronic states. These findings provide a theoretical foundation for advancing the application of these materials.

cond-mat.mtrl-sci↗

arXiv2024

Non-Hermitian bonding and electronic reconfiguration of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$

Despite the extensive applications of perovskite compounds, the precise nature of non-Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations were performed to determine the electronic structures of perovskite compounds. In particular, the bandgaps of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$ were found to be 2.617 and 2.629 eV, respectively, and the deformation bond energies and non-Hermitian bonding of these compounds were calculated. The relationship between the non-Hermitian zeros of the O-Nb bond of Ba$_2$ScNbO$_6$ and the non-Hermitian zeros of the Sc-O bond was found to be similar but with varying sizes. Further, in-depth research on the non-Hermitian chemistry verified that precise control of atomic bonding and electron states can be achieved, providing new insights into the study of chemical bonds.

cond-mat.mtrl-sci↗

arXiv2023

Electrostatic shielding effect and Binding energy shift of MoS2, MoSe2 and MoTe2 materials

In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure, binding energy shift and bond properties. It is found that electrostatic shielding by electron exchange is the main cause of density fluctuation. A method for calculating the density of Green's function with energy level shift is established. It provides new methods and ideas for the further study of the binding energy, bond states and electronic properties of nanomaterials.

cond-mat.mtrl-sci↗