Bi2Te3-xSex series studied by resistivity and thermopower
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Electronic band gaps and dielectric constants are obtained for amorphous hafnium silicates using first-principles methods. Models of amorphous (HfO2)(x)(SiO2)(1-x) for varying x are generated by ab initio molecular dynamics. The calculations show that the ...
First-principles, spin-polarized local-density-functional calculations are used to model interstitial iron (Fei) and its complexes with substitutional aluminum in dilute SixGe1−x alloys (x
Using a density functional scheme, the authors investigate the electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface, as recently realized experimentally. Simulated scanning-tunneling-microscopy images of filled and empty ...
We report on the low-frequency electronic noise properties of individual multi-walled carbon nanotubes (CNTs). We present experimental evidence of the key role played by the structural quality of the tube and its gaseous environment on the excess noise lev ...
The subject of this thesis is the growth and analysis of high temperature superconductor (HTSC) films and the study of their electronic structure and properties. In particular, the effect of epitaxial strain is investigated, predominantly by means of in-si ...
We calculate defect levels of dangling bonds in germanium using hybrid density functionals. To validate our approach, we first consider the dangling bond in silicon finding two well-separated defect levels, in excellent correspondence with their experiment ...
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study describes how calcu ...
Magnetotransport measurements in large diameter multiwall carbon nanotubes (20–40 nm) demonstrate the competition of a magnetic-field dependent bandstructure and Altshuler–Aronov–Spivak oscillations. By means of an efficient capacitive coupling to a backga ...
We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment ...
The fluorine incorporation into HfO2 with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for th ...