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Topological band theory has revolutionized our understanding of electronic structure of materials, in particular, a novel state - Weyl semimetal - has been predicted for systems with strong spin-orbit coupling (SOC). Here, a new class of…
Spins confined to point defects in atomically-thin semiconductors constitute well-defined atomic-scale quantum systems that are being explored as single photon emitters and spin qubits. Here, we investigate the in-gap electronic structure…
The recent detection of the singular diamagnetism of Dirac electrons in a single graphene layer paved a new way of probing 2D quantum materials through the measurement of equilibrium orbital currents which cannot be accessed in usual…
4Hb-TaS_2, a van der Waals superlattice comprising alternate stacked Ising superconducting 1H-TaS_2 and cluster Mott insulating 1T-TaS_2, exhibits emergent properties beyond those of its constituent layers. Notable phenomena include…
The 4f-electron delocalization plays a key role in the low-temperature properties of rare-earth metals and intermetallics, including heavy fermions and mix-valent compounds, and is normally realized by the many-body Kondo coupling between…
Solitons in the fractional space, supported by lattice potentials, have recently attracted much interest. We consider the limit of deep one- and two-dimensional (1D and 2D) lattices in this system, featuring finite bandgaps separated by…
We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
In recent experiments, superconductivity and correlated insulating states were observed in twisted bilayer graphene (TBG) with small magic angles, which highlights the importance of the flat bands near Fermi energy. However, the moir\'e…
DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
Transport properties of a two-dimensional electron gas (2DEG) are studied in the presence of a perpendicular magnetic field $B$, of a {\it weak} one-dimensional (1D) periodic potential modulation, and of the spin-orbit interaction (SOI)…
We analyze the magnetic and electronic properties of the quantum critical heavy fermion superconductor beta-YbAlB4, calculating the Fermi surface and the angular dependence of the extremal orbits relevant to the de Haas--van Alphen…
Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
First principles FLMTO-GGA electronic structure calculations of the new medium-$T_C$ superconductor (MTSC) $MgB_2$ and related diborides indicate that superconductivity in these compounds is related to the the existence of $p_{x,y}$-band…
Bandedge states in the indirect-gap group-IV metal monochalcogenide monolayers ('four-six-enes' such as SnS, GeTe, etc.) inherit the properties of nearby reciprocal space points of high symmetry at the Brillouin zone edge. We employ group…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…
The interplay between magnetic ordering and band topology has emerged as a fertile ground for discovering novel quantum states with profound implications for fundamental physics and next-generation electronics. Here, we theoretically…
Ultra-wide bandgap (UWBG) semiconductors promise to revolutionize power electronics, yet a fundamental understanding of their interfacial electronic structure has been hindered by the absence of direct experimental observation. Here, we…