Related papers: Atomistic $k.p$ theory
The electronic properties of solids are determined by the crystal structure and interactions between electrons, giving rise to a variety of collective phenomena including superconductivity, strange metals and correlated insulators. The…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
The short-range defect with reduced symmetry is studied in the framework of KP-approach taking into account a matrix structure of potential energy in the equations for envelope functions. The case of the narrow-gap semiconductor, with…
Modern applications require a robust and theoretically strong 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…
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…
UV emitters based on the semiconductor alloy aluminium gallium nitride, (Al,Ga)N, have attracted significant interest in recent years due to their potential for optoelectronic devices. To guide the design of such devices with improved…
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k.p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
Tight-binding models can accurately replicate the band structure and topology of crystalline systems. They have been widely used in solid-state physics due to their versatility and low computational cost. It is straightforward to build an…
Using cold atoms to simulate strongly interacting quantum systems represents an exciting frontier of physics. However, as atoms are nominally neutral point particles, this limits the types of interactions that can be produced. We propose to…
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…
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
We consider realistic measurement systems, where measurements are accompanied by decoherence processes. The aim of this work is the construction of methods and algorithms for precise quantum measurements with fidelity close to the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Topological materials exhibit protected edge modes that have been proposed for applications in for example spintronics and quantum computation. While a number of such systems exist, it would be desirable to be able to test theoretical…
Quantum state tomography is a fundamental tool in quantum information processing. It allows us to estimate the state of a quantum system by measuring different observables on many identically prepared copies of the system. This is, in…
Tomographic reconstruction of quantum states plays a fundamental role in benchmarking quantum systems and accessing information encoded in quantum-mechanical systems. Among the informationally complete sets of quantum measurements, the…
A novel way to create a band structure of the quasienergy spectrum for driven systems is proposed based on the discrete symmetry in phase space. The system, e.g., an ion or ultracold atom trapped in a potential, shows no spatial…