Related papers: Atomistic $k.p$ theory
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, 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…
We report on a theoretical study of the electronic structures of freestanding nanowires made from narrow band gap semiconductors GaSb, InSb and InAs. The nanowires are described by the eight-band k.p Hamiltonians and the band structures are…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
It is known that a semi-classical analysis is not always adequate for atomtronics devices, but that a fully quantum analysis is often necessary to make reliable predictions. While small numbers of atoms at a small number of sites are…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
Topological metals are special conducting materials with gapless band structures and nontrivial edge-localized resonances, whose discovery has proved elusive because the traditional topological classification methods do not apply in this…
We introduce $k$-local quasi-quantum states: a superset of the regular quantum states, defined by relaxing the positivity constraint. We show that a $k$-local quasi-quantum state on $n$ qubits can be 1-1 mapped to a distribution of…
Postulates of the quantum atomistic solid-state theory (QUASST) have been presented. QUASST is an extension of the crystal-field theory and is applicable to compounds containing open-shell 3d, 4f and 5f atoms. QUASST points out the…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
We show how various mathematical formalisms, specifically the catastrophe formalism and group theory, aid in the study of relevant systems in quantum optics. We describe the phase transition of the Dicke model for a finite number N of…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…