Related papers: Electronic structure of and Quantum size effect in…
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113}…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Strain provides a powerful knob to tailor the electronic properties of semiconductors. Simple yet accurate approximations that capture strain effects in demanding simulations of mesoscopic nanostructures are therefore highly desirable.…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases…
Ferromagnetic van der Waals (vdW) insulators are of great scientific interest for their promising applications in spintronics. It has been indicated that in the two materials within this class, CrI$_3$ and VI$_3$, the magnetic ground state,…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn$_5$ (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and…
The electronic structure of the A-type antiferromagnetic insulator LaMnO3 is investigated by the GW approximation. The band gap and spectrum are in a good agreement with experimental observation. The on-site/off-site dynamical screened…
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…