Related papers: Electronic bands of III-V semiconductor polytypes …
The pnictide superconductor SrPtAs has a hexagonal layered structure containing inversion symmetry. It is formed by stacking two inequivalent PtAs layers separated by Sr layers. The former have no local (in-plane) inversion symmetry and…
We explore the electronic structure of paramagnetic CrSBr by comparative first principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin…
The electronic structure of quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$ is studied through systematic first-principles calculations. The ground state of K$_2$Cr$_3$As$_3$ is paramagnetic but very close to a ferromagnetic…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
Nanowires with a GaSb core and an InAs shell (and the inverted structure) are interesting for studies of electron-hole hybridization and interaction effects due to the bulk broken band-gap alignment at the material interface. We have used…
The conjunction of atom-cavity physics and photonic structures (``solid light'' systems) offers new opportunities in terms of more device functionality and the probing of designed emulators of condensed matter systems. By analogy to the…
Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band…
We adopt an atomistic pseudopotential description of the electronic structure of self-assembled, lens shaped InAs quantum dots within the ``linear combination of bulk bands'' method. We present a detailed comparison with experiment,…
Exact construction of one electron eigenstates with flat, non-dispersive bands, and localized over clusters of various sizes is reported for a class of quasi-one dimensional looped networks. Quasiperiodic Fibonacci and Berker fractal…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
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 find that electron states at the bottom of the conduction bands of covalent semiconductors are distributed mainly in the interstitial channels and that this floating nature leads to the band-gap variation and the anisotropic effective…
Half-Heusler compounds \textit{XYZ}, also called semi-Heusler compounds, crystallize in the MgAgAs structure, in the space group $F\bar43m$. We report a systematic examination of band gaps and the nature (covalent or ionic) of bonding in…
The energy levels and optical transitions of tetrahedral core/shell InP/ZnSe quantum dots (QDs) are investigated by means of multi-band k$\cdot$p theory. Despite the $\overline{T}_d$ symmetry relaxing spherical selection rules, the…
The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 \%$, it is shown that this…