Related papers: Realistic multiband k.p approach from ab initio an…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
Spin-split Rashba bands have been exploited to efficiently control the spin degree of freedom of moving electrons, which possesses a great potential in frontier applications of designing spintronic devices and processing spin-based…
We use relativistic ab-initio methods combined with model Hamiltonian approaches to analyze the normal-phase electronic and structural properties of the recently discovered WP superconductor. Remarkably, the outcomes of such study can be…
We fully implement the Aversa and Sipe sum-over-states formulism and make a full ab initio band structure analysis of interband and intraband contributions for the third-order nonlinear optical susceptibilities of bulk silicon. The band…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
A method for the calculation of the electronic structure of pyramidal self-assembled InAs/GaAs quantum dots is presented. The method is based on exploiting the exact $\bar{C}_{4}$ symmetry of the 8-band $k\cdot p$ Hamiltonian with 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…
This paper explains the multi-orbital band structures and itinerant magnetism of the iron-pnictide and chalcogenides. We first describe the generic band structure of an isolated FeAs layer. Use of its Abelian glide-mirror group allows us to…
One promising way to enhance superconductivity is to have coexisting wide and incipient narrow bands, where the Fermi level intersecting the wide band lies just above the narrow band, by which finite-energy spin fluctuations act as glue to…
We construct the symmetry adapted low energy effective Hamiltonian for the electronic states in the vicinity of the Fermi level in iron based superconductors. We use Luttinger's method of invariants, expanding about Gamma and M points in…
We present here the steps enabling the microscopic design of a topologically protected singlet-triplet qubit in an InAsP quantum dot array embedded in an InP nanowire. The qubit is constructed with two Haldane spin-$\frac{1}{2}$…
The corrections to the $E_2^*$ energy level of hydrogenic impurities in semiconductors with wurtzite crystal structure are calculated using first-order perturbation theory in the envelope-function approximation. We consider the intrinsic…
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise…
We study helical structures in spin-spiral single crystals. In the continuum approach for the helicity potential energy the simple electronic band splits into two non-parabolic bands. For the Fermi energy greater than the splitting between…
In this work, three InAs/InAs$_{0.65}$Sb$_{0.35}$ superlattices with different periods were investigated using photoluminescence and photoreflectance measurements and their band structure was simulated using a 14 bulk-band kp model. The…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
Superconductor-semiconductor hybrid devices are at the heart of several proposed approaches to quantum information processing, but their basic properties remain to be understood. We embed a two-dimensional Al-InAs hybrid system in a…