Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...

We use semiconductors as an example to show that quantum chaos manifests itself in the energy spectrum of crystals. We analyze the ab initio band structure of silicon and the tight-binding spectrum of the alloy AlxGa1−xAs, and show that some of their statistical properties obey the universal predictions of quantum chaos derived from the theory of random matrices. Also, the Bloch momenta are int...

Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.

the electronic and magnetic properties of the hypothetical compounds of mc (m=al, ga and in) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. in order to find the most stable phase of mc (m=al, ga and in), we study them in zinc-blende (zb), rocksalt (rs), wurtzite and nias crystal structures. w...

Band dispersions and Fermi surfaces of the three-dimensional Mott-Hubbard system SrVO3 are directly observed by angle-resolved photoemission spectroscopy. An observed spectral weight distribution near the Fermi level (E(F)) shows cylindrical Fermi surfaces as predicted by band-structure calculations. By comparing the experimental results with calculated surface electronic structures, we conclud...

Ag-induced Si(111)-√3 x √3 surfaces (√3-Ag) exhibit unusual electronic structures that cannot be explained by the conventional rigid band model and charge transfer model. The (√3-Ag surfaces feature a free-electron-like parabolic band, the S1 band, that selectively shifts downward upon the adsorption of noble metal or alkali metal adatoms. Furthermore, the downward shift of S1 is independent of...

We present converged first-principles calculations for the atomic and electronic structure of diamond ~111! surfaces based on density-functional theory in the local-density approximation. Singleand triple-danglingbond surfaces with 131, 231, and (A33A3)R30° translational symmetry are studied by means of totalenergy minimizations. The ground-state geometries and electronic band structures are co...

Impure ZnO materials are of great interest in optic and electronic applications. In this work, the effects of Al-doping on the electronic structures of ZnO system are investigated in detail. We find that the crystal structure strains significantly due to the introduction of Al impurity. On the other hand, the electronic band structures show that the position of the Fermi level moves upwards and...