Related papers: Atomistic $k.p$ theory
We propose a toy-model theory, that mimics various characteristic features of quantum mechanics. Unlike the toy-models previously studied in the literature, our toy-model allows for an observer to have a full knowledge of a system's real…
We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear…
We introduce in quantum mechanics a concept of \textit{rigidity} and a concept of a \textit{pinned point} of a wave function. The concept of a pinned point is a generalization of a familiar concept in the description of a vibrating string,…
We point out that the orbital magnetism has to be taken into account in the description of real 3d-ion compounds. According to the developed by us the Quantum-Atomistic Solid-State (QUASST) theory in compounds containing open…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
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 $M$…
We study the problem of quantum-state tomography under the assumption that the state of the system is close to pure. In this context, an efficient measurements that one typically formulates uniquely identify a pure state from within the set…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…
We present a theoretical construction for closest-to-classical wave packets localized in both angular and radial coordinates and moving on a keplerian orbit. The method produces a family of elliptical squeezed states for the planar Coulomb…
Atomic high-precision measurements have become a competitive and essential technique for tests of fundamental physics, the Standard Model, and our theory of gravity. It is therefore self-evident that such measurements call for a consistent…
Topological states of matter, first discovered in quantum systems, have opened new avenues for wave manipulation beyond the quantum realm. In elastic media, realizing these topological effects requires identifying lattices that support the…
Topological quantum optical states in one-dimensional (1D) quasiperiodic cold atomic chains are studied in this work. We propose that by introducing incommensurate modulations on the interatomic distances of 1D periodic atomic chains, the…
Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of…
Topology is now securely established as a means to explore and classify electronic states in crystalline solids. This review provides a gentle but firm introduction to topological electronic band structure suitable for new researchers in…
A new formulation of quantum mechanics is developed which does not require the concept of the wave-particle duality. Rather than assigning probabilities to outcomes, probabilities are instead assigned to entire fine-grained histories. The…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…