Related papers: DFT2kp: effective kp models from ab-initio data
The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Land\'e $ g $-factors. Here,…
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…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
$k\cdot p$ 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 molecular solids $\beta^\prime$-$X$[Pd(dmit)$_2$]$_2$ (where $X$ represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the…
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…
Group theoretical methods and ${\bf k}\cdot{\bf p}$ theory are combined to determine spin-dependent contributions to the effective conduction band Hamiltonian. To obtain the constants in the effective Hamiltonian, in general all invariants…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
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.…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces…
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is challenging. We introduce a simple approach to derive the…
By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that…
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational…
Modern applications require a robust and theoretically solid tool for the realistic modeling of electronic states in low dimensional nanostructures. The $k \cdot p$ theory has fruitfully served this role for the long time since its…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
A review of the Contractor Renormalization (CORE) method, as a systematic derivation of the low energy effective hamiltonian, is given, with emphasis on its differences and advantages over traditional perturbative (weak/strong links) real…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
We present $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the $K$, $Q$, $\Gamma$, and $M$…