arXiv subjects

Maolin Bo

Publications and source records attributed to Maolin Bo.

At least 19 recordsLinked to original sources

arXiv2026

Quantum Divergence and Topological Edge Diagnostics via Levitov Full Counting Statistics

We propose a differential full counting statistics protocol for mesoscopic transport. Additionally, we compare terminal Fano factors and noise cumulants between gate configurations at matched k1, instead of inferring a bulk divergence sensor from a single absolute F. it is illustrated analytically for a two channel factorization via a zero temperature geometry scan. Secondary benchmarks show that a two dimensional lattice non equilibrium Greens function calculation yields sub Poissonian Fano factors, whereas Kumars low temperature quantum point contact calibration validates the numerical implementation.

cond-mat.mes-hall↗

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

Study the quantum resolution sizes and atomic bonding states of two-dimensional tin monoxide

Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and bonding characteristics of SnO in 2D materials by using density functional theory (DFT) and combining bond energy and bond charge models. Atomic bonding analysis enables us to deeply and meticulously analyze the interatomic bonding and charge transfer in the layered structure of SnO. This study greatly enhances our understanding of the local bonding state on the surface of 2D structural materials. In addition, we use the renormalization method to operate energy to determine the wave function at different quantum resolutions. This is of great significance for describing the size and phase transition of nanomaterials.

cond-mat.mtrl-sci↗

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

Understanding Energy Level Structure Using Quantum Rubik's Cube

This study combines the quantum Rubik's Cube matrix with the Benalcazar Bernevig Hughes model, defines a matrix algorithm based on the reverse process of convolution, and constructs an expression for the quantum Rubik's Cube matrix and Hamiltonian. Furthermore, in order to make the operation of the quantum Rubik's Cube matrix clearer, we use a Josephus ring to draw a topological graph of the Rubik's Cube expansion. This article uses a quantum Rubik's Cube to calculate energy level transitions of electrons, and shows that its operation corresponds to path integration. The band dispersion is obtained. This work provides new ideas and methods for calculating Hamiltonians and studying energy level structure.

quant-ph↗

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

Spin fluctuations and charge properties of core shell C$_{80}$+M$_{13}$ (V, Mn, Cr, Ni, Co)

Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells such as fullerene C$_{80}$ can be introduced to improve their stability. In this study, we optimized five core shell structures, C$_{80}$+M$_{13}$ (V, Mn, Cr, Ni, Co), and calculated their electromagnetic properties using density functional theory.We determined that there is electron transfer between C$_{80}$ and the transition metal clusters near the Fermi surface, and that the d orbitals contribute most to the magnetism of the structure. C$_{80}$+Ni$_{13}$ was antiferromagnetic. The magnetic properties of the clusters were significantly altered, revealing antiferromagnetism. The results establish a theoretical starting point for tuning the electronic and magnetic properties of 13-atom clusters embedded in fullerene cages.

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↗

arXiv2022

Electrostatic shielding effect of ground state energy of metallic elements and non-metallic elements

The ground state energy is great importance for studying the properties of a material. In this study, we computed both the Hartree-Fock approximation and the random phase approximation of the ground state energy. Considering the effect of the electrostatic shielding potential, we utilized the Thomas-Fermi dielectric function to obtain the Thomas-Fermi formula for the total potential energy. We subsequently calculated the total potential energy of the metallic and non-metallic elements in the periodic table using Wigner correlation energy and Hedin-Lundqvist correlation energy, considering the changes in the correlation energies after considering electrostatic shielding effects.The exchange correlation potential including electrostatic shielding effect can be used in the measurement of SIM experiments.

cond-mat.mtrl-sci↗

arXiv2022

Topological Bonding and Electronic properties of Cd$_{43}$Te$_{28}$ semiconductor material with microporous structure

CdTe is II-VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures have been investigated based on density functional theory. The newly established binding-energy and bond-charge model have been used to convert the value of Hamiltonian into bonding values. We provide a method for describing topological chemical bonds by atomic coordinates and wave phases. We also discuss the dynamic process of the wave function with time and the magic cube matrix. This study provides an innovative method and technology for the accurate analysis of the topological bonding and electronic properties of microporous semiconductor materials.

cond-mat.mtrl-sci↗

arXiv2022

Atomic bonding and electrical characteristics of metallic and semi-metallic elements

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and density functional tight binding approaches to obtain quantitative information about atomic bonding at the atomic scale and to understand the contributions and effects of deformation energy density, energy shifts, and atomic bonding on the Hamiltonian.

cond-mat.mtrl-sci↗

arXiv2021

Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostuctures with manufactured defects via binding energy and bond-charge model

We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by manufacturing defects. We discovered that this process yielded a band structure with a flat band, i.e., a horizontal band structure without dispersion at the Fermi level. Thus, our research is significant because it is the first report on this flat band of defect graphene/BN van der Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2021

Bond relaxation and electronic properties of T type WTe$_2$/MoS$_2$ heterostructure using BOLS BB and BC model

We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and electronic information entropy are remarkable approaches for analyzing the electronic properties of various structures based on DFT calculations. This study provides a new way to describe the electronic properties of T type heterostructures and calculate the electron and bonding state probabilities.

cond-mat.mtrl-sci↗

arXiv2020

Atomic bonding and binding energy of two-dimensional Bi/Li(110) heterojunctions via BOLS and BB model

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.727 eV, and in the letter shape structure, this energy is shifted to values greater than 0.342 eV;and (iii) the Bi/Li(110) heterojunction transfers charge from the inner Li atomic layer to the outermost Bi atomic layer. In addition, we analyzed the bonding and electronic dynamics involved in the formation of the Bi/Li(110) heterojunctions using zone-selective electron spectroscopy technology. This work provides a theoretical reference for the fine tuning of binding energies and chemical bonding at the interfaces of 2D metallic materials.

cond-mat.mtrl-sci↗

arXiv2019

Bond Relaxation and Electronic Properties of Two-Dimensional Sb/MoSe2 and Sb/MoTe2 Van der Waals Heterostructures

Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their utilisation in optoelectronic devices. The electronic structures and bond relaxation of two-dimensional (2D) Sb/transition metal disulfides (TMDs, MoSe2, and MoTe2) van der Waals heterostructures were systematically studied using the bond-charge (BC) correlation and hybrid density functional theory. We found that the Sb/MoSe2 and Sb/MoTe2 heterostructures had indirect band gaps of 0.701 and 0.808 eV, respectively; further, these heterostructures effectively modulated the band gaps of MoSe2 (1.463 eV) and MoTe2 (1.173 eV). The BC correlation revealed four bonding and electronic contributions (electron-holes, antibonding, nonbonding, and bonding states) of the heterostructures. Our results provide an in-depth understanding of the Sb/TMD van der Waals heterojunction, which should be utilised to design 2D metal/semiconductor-based devices.

physics.comp-ph↗

arXiv2019

DFT-based energy shifts screening of Na$_x$K$_{55-x}$ alloy clusters

Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental compositions. Atomic arrangements that can be used to predict the structures of stable experimental NaK alloys were also obtained. Our study of these alloy nanoclusters has uncovered a trend correlating atomic position and composition with binding energy. We believe this data will help in the experimental preparation of alloy nanoclusters.

cond-mat.mtrl-sci↗

arXiv2018

Bond relaxation, electronic and magnetic behavior of 2D metals structures Y on Li(110) surface

We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption Y atoms on Li(110) surfaces form two-dimensional (2D) geometric structures of hexagon, nonagon, solid hexagonal, quadrangle and triangle. The consistent with the magnetic moment are 6.66μB, 5.54μB, 0.28μB, 1.04μB, 2.81μB, respectively. In addition, this work could pave the way for design new 2D metals electronic and magnetic properties.

cond-mat.mtrl-sci↗