Related papers: Efficient Band Structure Unfolding with Atom-cente…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
Deep unfolding is a method of growing popularity that fuses iterative optimization algorithms with tools from neural networks to efficiently solve a range of tasks in machine learning, signal and image processing, and communication systems.…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The…
A basic principle in crystal structure determination is that there should be proper distances between adjacent atoms. Therefore, detection of atom bumping is of fundamental significance in structure determination, especially in the direct…
We continue our study of the quantum optics of a single photon interacting with a system of two level atoms. In this work we investigate the case of a periodic arrangement of atoms. We provide a general structure theorem characterizing the…
We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Recent theoretical work has predicted that dislocation patterning induces anisotropic flat bands in the electronic band diagram, which can lead to unusual effects such as unconventional superconductivity. This work develops a…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
We have developed an 8-band Effective Mass Approximation model that describes the zero field spin splitting in the band structure of zincblende heterostructures due to bulk inversion asymmetry (BIA). We have verified that our finite…
We study the band structure of twinned and detwinned BaFe$_2$As$_2$ using angle-resolved photoemission spectroscopy (ARPES). The combination of measurements in the ordered and normal state along four high-symmetry momentum directions…
The band structure of a crystal may have points where two or more bands are degenerate in energy and where the geometry of the Bloch state manifold is singular, with consequences for material and transport properties. Ultracold atoms in…
We present a new computationally efficient method for multi-beamforming in the broadband setting. Our "fast beamspace transformation" forms $B$ beams from $M$ sensor outputs using a number of operations per sample that scales linearly (to…
Collider data must be corrected for detector effects ("unfolded") to be compared with many theoretical calculations and measurements from other experiments. Unfolding is traditionally done for individual, binned observables without…
Artificial electronic lattices, created atom by atom in a scanning tunneling microscope, have emerged as a highly tunable platform to realize and characterize the lowest-energy bands of novel lattice geometries. Here, we show that…
We show that supersymmetry is a simple but powerful tool to exactly solve quantum mechanics problems. Here, the supersymmetric approach is used to analyse a quantum system with periodic P\"oschl-Teller potential, and to find out the exact…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…