相关论文: A programmable $k\cdot p$ Hamiltonian method and a…

The k.p perturbation method for determination of electronic structure first pioneered by Kohn and Luttinger continues to provide valuable insight to several band structure features. This method has been adopted to heterostructures confined…

Starting from the kp method in combination with first-principles calculations, we systematically derive the effective Hamiltonians that capture the low energy band structures of recently discovered topological Kondo insulator SmB6. Using…

$k\cdot p$ effective Hamiltonian is important for theoretical analysis in condensed matter physics. Based on the 'kdotp-symmetry' package, we develop an upgraded package named 'kdotp-generator'. This generator takes in arbitrary magnetic…

The $k\cdot p$ effective Hamiltonians have been widely applied to predict a large variety of phenomena in condensed matter systems. Currently, the popular way to construct a $k\cdot p$ Hamiltonian is in a case-by-case manner, which…

The $\mathbf{k}\cdot\mathbf{p}$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of…

We propose an efficient algorithm to construct $\boldsymbol{k}\cdot \boldsymbol{p}$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package…

We present a method to microscopically derive a small-size k$\cdot$p Hamiltonian in a Hilbert space spanned by physically chosen ab initio spinor wave functions. Without imposing any complementary symmetry constraints, our formalism equally…

In this paper we give the full microscopic derivation of the model Hamiltonian for the three dimensional topological insulators in the $Bi_2Se_3$ family of materials ($Bi_2Se_3$, $Bi_2Te_3$ and $Sb_2Te_3$). We first give a physical picture…

A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…

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 remarkable discovery in recent years is that there exist various kinds of topological insulators and superconductors characterized by a periodic table according to the system symmetry and dimensionality. To physically realize these…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…

Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…

Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…