Related papers: Multiband $k \cdot p$ theory for hexagonal germani…
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…
Electron-hole systems on a Haldane sphere are studied by exact numerical diagonalization. Low lying states contain one or more types of bound charged excitonic complexes Xk-, interacting through appropriate pseudopotentials. Incompressible…
The valence band maxima of most group-VI transition metal dichalcogenide thin films remain at the $\Gamma$-point all the way from bulk to bilayer. In this paper we develop a continuum theory of the moir\`e minibands that are formed in the…
Stacking monolayer semiconductors results in moir\'e patterns that host many correlated and topological electronic phenomena, but measurements of the basic electronic structure underpinning these phenomena are scarce. Here, we investigate…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
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 motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…
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…
We reexamine the existence and stability conditions of Dirac points between valence and conduction bands of 3/4 filled $\alpha$-(BEDT-TTF)$_2$I$_3$ conducting plane. We consider the usual nearest neigbhor tight binding model with the seven…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
Recent angle-resolved photoemission spectroscopy measurements of Co-doped LiFeAs report a large and robust superconducting gap on the $\Gamma$-centered hole band that lies 8 meV below the Fermi level. We show that, unlike a conventional…
The nature of relativistic electrons in solids depends on the precise shape of the underlying band structure. Prominently, symmetry-related mechanisms, such as the breaking of time reversal symmetry in topological insulators, can lead to…
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…
We study theoretically the low-energy hole states of Ge/Si core/shell nanowires. The low-energy valence band is quasidegenerate, formed by two doublets of different orbital angular momenta, and can be controlled via the relative shell…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We theoretically investigate electron-hole recollisions in high-harmonic generation (HHG) in band-gap solids irradiated by linearly and elliptically polarized drivers. We find that in many cases the emitted harmonics do not originate in…
This study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon in low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent…
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…
We study the possibility of ferromagnetism in metals. The metal is described by two hybridized bands one of which includes Hubbard correlation whereas the other is uncorrelated. We parametrize the ratio of the band widths and their centers…