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Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…
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…
Hexagonal optical lattices offer a tunable platform to study exotic orbital physics in solid state materials. Here, we present a versatile high-precision scheme to implement a hexagonal optical lattice potential, which is engineered by…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the…
A measurement technique is described which has the potential to map the atomic site occupancies of ultracold atoms in a short-period three-dimensional optical lattice. The method uses accordion and pinning lattices, together with…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered…
Ultra-cold atoms in optical lattices provide one of the most promising platforms for analog quantum simulations of complex quantum many-body systems. Large-size systems can now routinely be reached and are already used to probe a large…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
Ternary-based InAs/InAs1-xSbx Strained-Layer Superlattice (SLS)material with type-II band alignment belongs to the 6.1 A family with reasonably small lattice mismatch with GaSb substrate for epitaxial growth. InAs/InAs1-xSbx SLS have been…
A practical finite temperature theory is developed for the superfluid regime of a weakly interacting Bose gas in an optical lattice with additional harmonic confinement. We derive an extended Bose-Hubbard model that is valid for shallow…
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…
Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…