Different doping from apical and planar oxygen vacancies in Ba2CuO4−δand La2CuO4−δ: First-principles band structure calculations

Different doping from apical and planar oxygen vacancies in Ba2CuO4−δ and La2CuO4−δ: First-principles band structure calculations

First-principles band structure calculations for large supercells of Ba2CuO4−δ and La2CuO4−δ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron do...

Band structure engineering of TiO2 from first-principles calculations

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics

Hole doping by molecular oxygen in organic semiconductors: Band-structure calculations

The sensitive effect of O2 adsorption on the electronic properties of organic semiconductors is investigated by band structure calculation. O2 can actually p-dope the host materials even without illumination, i.e., a ground state property, in the circumstance of saturated coverage. Due to hybridization between O2 and polymer, Fermi level of the oxygenated system is pinned at the nearly half-fil...

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...