The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti a...

Strained epitaxy has been shown to produce high quality InAs/GaAs quantum dot structures by single step epitaxy. While effective mass-based approaches have been used for quantum structures, the nature of the strain and quantum confinement in self-assembled dots is such that this is not a good approximation. In this letter, we use an eight-band k•p formalism to find the electronic spectra in InA...

We investigate the spin-orbit opened energy gap and the band topology in recently synthesized silicene as well as two-dimensional low-buckled honeycomb structures of germanium using first-principles calculations. We demonstrate that silicene with topologically nontrivial electronic structures can realize the quantum spin Hall effect (QSHE) by exploiting adiabatic continuity and the direct calcu...

Aluminium nitride (AlN) one-dimensional (1D) nanostructures, including crystalline nanowires, faceted nanotubes and conventional single-walled nanotubes, were investigated by means of density functional theory (DFT) using the generalized gradient approximation (GGA). While the larger diameter crystalline nanowires are the most favoured energetically of all these 1D nanostructures, the thick fac...

In this paper, the properties of the defect mode in the photonic band gap ofone-dimensional ternary photonic crystals containing high temperature superconductorlayer (SPCs) have been theoretically investigated. We considered the quasi-periodiclayered structures by choosing two order of ternary Thue-Morse structures with mirrorsymmetry. We investigated the transmission spectra of these structure...

the research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. these materials are promising for optoelectronic device technology such as solar cells. on the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the co...

A dual-band artificial magnetic material and then a dual-band double-negative metamaterial structure based on symmetric spiral resonators are presented. An approximate analytical model is used for the initial design of the proposed structures. The electromagnetic parameters of the proposed metamaterial structure retrieved using an advanced parameter retrieval method based on the causality princ...

2014 The thermoreflectance spectrum of tungsten is reported for the energy range of 0.3 to 4.5 eV. The observed structures are interpreted in terms of transitions in qualitative agreement with the calculated electronic band structure. The data yields a spin-orbit parameter of about 0.50 eV. LE JOURNAL DE PHYSIQUE LETTRES TOME 37, JUIN 1976,

We extend the formalism of local exchange methods to calculate and investigate the electronic structure of metals. It is well-known that the Hatree-Fock method when applied to metals shows unphysical behaviour, however the accurate treatment of exchange via DFT’s exact exchange method (EXX) and using our local Fock exchange method (LFX) can be used to describe metallic band structures accurately.