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We present a theoretical study of dispersion of states which form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varying within the…
In pursuit of designing superior type-II superlattice barrier infrared detectors, this study encompasses an exhaustive analysis of utilizing M-structured superlattices for both the absorber and barrier layers through proper band engineering…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
An exploration of the dynamically generated $\Lambda$ and $\Sigma$ resonances has been made in the vector meson-baryon (VB) systems coupled to pseudoscalar meson-baryon (PB) channels. The VB interactions are obtained from the Lagrangians…
Pseudogap phase in superconductors continues to be an outstanding puzzle that differentiates unconventional superconductors from the conventional ones (BCS-superconductors). Employing high resolution photoemission spectroscopy on a highly…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
We present an analytical theory for the most subradiant modes in a finite one-dimensional emitter array coupled to either an ideal or a nonideal waveguide. Using an effective non-Hermitian Hamiltonian together with a Bragg-edge…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
Enhancing superconductivity through material design is a central goal in quantum materials research. Moire engineering, where twisting stacked layers creates long-wavelength modulations and flat bands, has shown how electronic correlations…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
An efficient physically motivated computational approach to multiband superconductivity is introduced and applied to the study of the gap symmetry in a heavy-fermion, UPd$_2$Al$_3$. Using realistic pairing potentials and accurate energy…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Instead of analog electronic circuits and components, digital controllers that are capable of active multi-resonant piezoelectric shunting are applied to elastic metamaterials integrated with piezoelectric patches. Giving thanks to the…