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This study presents band-ensemble Spectral Proper Orthogonal Decomposition (bSPOD). The approach is inspired by frequency smoothing, a method used to reduce estimator variance in power spectral density estimates, and is here extended to…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Superfluidity has recently been reported in double electron-hole bilayer graphene. The multiband nature of the bilayers is important because of the very small band gaps between conduction and valence bands. The long range nature of the…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…
Quantum error correction will be an essential ingredient in realizing fault-tolerant quantum computing. However, most correction schemes rely on the assumption that errors are sufficiently uncorrelated in space and time. In superconducting…
The proximity effect refers to the phenomenon whereby superconducting properties are induced in a normal conductor that is in contact with an intrinsically superconducting material. In particular, the combination of nano-structured…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
We consider pseudogap effects for electrons interacting with gapless modes. We study both generic 1D semiconductors with acoustic phonons and incommensurate charge density waves. We calculate the subgap absorption as it can be observed by…
The Migdal effect inside detectors provides a new possibility of probing the sub-GeV dark matter (DM) particles. While there has been well-established methods treating the Migdal effect in isolated atoms, a coherent and complete description…
We use tunable laser based Angle Resolved Photoemission Spectroscopy to study the electronic structure of the multi-band superconductor, MgB2. These results form the base line for detailed studies of superconductivity in multi-band systems.…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
Locally resonant metamaterials are characterized by bandgaps at wavelengths that are much larger than the lattice size, enabling low-frequency vibration attenuation. Typically, bandgap analyses and predictions rely on the assumption of…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…
Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…
We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…
Bandstructure engineering using alloying is widely utilised for achieving optimised performance in modern semiconductor devices. While alloying has been studied in monolayer transition metal dichalcogenides, its application in van der Waals…
We show that in two-band $s$-wave superfluids it is possible to induce quantum phase transitions (QPTs) by tuning intraband and interband $s$-wave interactions, in sharp contrast to single-band $s$-wave superfluids, where only a crossover…