We develop a tight-binding model description of semi-Dirac electronic spectra, with highly anisotropic dispersion around point Fermi surfaces, recently discovered in electronic structure calculations of VO2-TiO2 nanoheterostructures. We contrast their spectral properties with the well-known Dirac points on the honeycomb lattice relevant to graphene layers and the spectra of bands touching each other in zero-gap semiconductors. We also consider the lowest order dispersion around one of the semi-Dirac points and calculate the resulting electronic energy levels in an external magnetic field. In spite of apparently similar electronic structures, Dirac and semi-Dirac systems support diverse low-energy physics.
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http://dx.doi.org/10.1103/PhysRevLett.103.016402 | DOI Listing |
Mater Horiz
January 2025
Department of Materials Science, University of Michigan, Ann Arbor, Michigan 48109, USA.
It is difficult to intuit how electronic structure features-such as band gap magnitude, location of band extrema, effective masses, -arise from the underlying crystal chemistry of a material. Here we present a strategy to distill sparse and chemically-interpretable tight-binding models from density functional theory calculations, enabling us to interpret how multiple orbital interactions in a 3D crystal conspire to shape the overall band structure. Applying this process to silicon, we show that its indirect gap arises from a competition between first and second nearest-neighbor bonds-where second nearest-neighbor interactions pull the conduction band down from Γ to X in a cosine shape, but the first nearest-neighbor bonds push the band up near X, resulting in the characteristic dip of the silicon conduction band.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning tight-binding (MLTB), employs the standard self-consistent charge (SCC) DFTB formalism as a baseline, enhanced by the HIP-NN potential as an effective many-body correction for short-range pairwise repulsive interactions. The MLTB model demonstrates significantly improved transferability and extensibility compared to the SCC-DFTB and HIP-NN models.
View Article and Find Full Text PDFSmall
January 2025
Institute for Quantum Computing and Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, N2L3G1, Canada.
Electronic flat bands can lead to rich many-body quantum phases by quenching the electron's kinetic energy and enhancing many-body correlation. The reduced bandwidth can be realized by either destructive quantum interference in frustrated lattices, or by generating heavy band folding with avoided band crossing in Moiré superlattices. Here a general approach is proposed to introduce flat bands into widely studied transition metal dichalcogenide (TMD) materials by dilute intercalation.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Nanoscience and Nanoengineering Programme, İstanbul Technical University, Maslak Campus, İstanbul 34469, Turkey.
We propose a temperature-dependent optimization procedure for the second-nearest neighbor (2NN) * tight-binding (TB) theory parameters to calculate the effects of strain, structure dimensions, and alloy composition on the band structure of heterostructure spherical core/shell quantum dots (QDs). We integrate the thermoelastic theory of solids with the 2NN * TB theory to calculate the strain, core and shell dimensions, and composition effects on the band structure of binary/ternary CdSe/Cd(Zn)S and ZnSe/Zn(Cd)S QDs at any temperature. We show that the 2NN * TB theory with optimized parameters greatly improves the prediction of the energy dispersion curve at and in the vicinity of L and X symmetry points.
View Article and Find Full Text PDFMater Horiz
January 2025
School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
The quantum anomalous Hall effect (QAHE) with a high Chern number hosts multiple dissipationless chiral edge channels, which is of fundamental interest and promising for applications in spintronics. However, QAHE is currently limited in two-dimensional (2D) ferromagnets with Chern number . Using a tight-binding model, we put forward that Floquet engineering offers a strategy to achieve QAHE in 2D nonmagnets, and, in contrast to generally reported QAHE in 2D ferromagnets, a high-Chern-number is obtained accompanied by the emergence of two chiral edge states.
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