The k·p method is known to be very efficient to accurately describe either the conduction band or the valence band or even both of them in the vicinity of a given point of the Brillouin zone. Recently multiband k·p Hamiltonians including up to 30 bands (and above), which allow us to calculate the band diagram of bulk materials for Td or Oh group semiconductors, have been proposed [1]. The strai...

We compute the equilibrium crystal structure and phase stability of iron at the α(bcc)-γ(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the α-γ structural phase transition in paramagnetic...

A β,β-sp(3)-hybridized subphthalocyanine analogue, dibenzosubtriazachlorin, was synthesized, and its significantly split Q band absorptions in longer and shorter wavelength regions relative to those of subphthalocyanines were revealed. The effect of benzo-annulation to a subtriazachlorin structure on the position of the split Q bands as well as the electronic structures was also investigated.

CaAl2O4:Eu is a persistent luminescence (PL) material in the blue light region with potentially wide commercial applications. With the doping of Nd, the decay time can be elongated to more than 19 h. These excellent properties are believed to be in close relation with the electronic structures of the dopants, the defects, and the host material. In this work, we attempt to achieve a better under...

The analogy between electromagnetic wave propagation in multidimensionally periodic structures and electronwave propagation in real crystals has proven to be a fruitful one. Initial efforts were motivated by the prospect of a photonic band gap, a frequency band in three-dimensional dielectric structures in which electromagnetic waves are forbidden irrespective of the propagation direction in sp...

The quasiparticle band structures and fundamental energy gaps of the rock-salt (rs), zinc-blende (zb), and wurtzite (wz) polymorphs of CaO and AlN are calculated within the G0W0 approximation on top of a selfconsistent solution of the generalized Kohn–Sham equation with the hybrid functional HSE03. Based on these reliable electronic structures, the dielectric functions of rs-CaO, zb-AlN, and wz...