Band structure engineering of borophane by first principles calculations

Band structure engineering of TiO2 from first-principles calculations

First-principles electronic-band calculations on organic conductors.

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.

Electronic band structure of carbon nanotube superlattices from first-principles calculations

A. Ayuela,1 L. Chico,2 and W. Jaskólski3 1Donostia International Physics Center (DIPC) and Unidad de Física de Materiales, Centro Mixto CSIC-UPV/EHU, 20080 Donostia, Spain 2Departamento de Física Aplicada, Facultad de Ciencias del Medio Ambiente, Universidad de Castilla-La Mancha, 45071 Toledo, Spain 3Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland Received 4 August 2007; revised manus...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy.

Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is p...