相关论文: Modifications and Extensions to Harrison's Tight-B…

Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…

We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…

High-temperature superconductivity occurs in strongly correlated materials such as copper oxides and iron-based superconductors. Numerous experimental and theoretical works have been done to identify the key parameters that induce…

A strong-coupling expansion is applied to the anharmonic Holstein model and to the Holstein-Hubbard model through fourth order in the hopping matrix element. Mean-field theory is then employed to determine transition temperatures of the…

Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…

Method of invariants is used to obtain effective kp-Hamiltonian with position-dependent band parameters and correct boundary conditions for electron and hole envelope functions in A3B5-heterostructures with arbitrary interface orientation.…

We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…

A non-perturbative relativistic tight-binding (TB) approximation method applicable to crystalline material immersed in a magnetic field was developed in 2015. To apply this method to any material in the magnetic field, the electronic…

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…

We demonstrate that a tight-binding Hamiltonian with nearest- and next-nearest-neighbor hopping integrals can be decomposed into bulk and boundary parts in a general lattice system. The Hamiltonian decomposition reveals that next…

Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…

Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…