Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
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We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. D ...
Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...
Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...
Low Temperature Co-fired Ceramic (LTCC) Technology is recentlyaddressed to be a key approach among advanced packaging technologies, offering many advantages over its competitors. One of its most attractivefeatures is the ease of 3-D structuration thanks to ...
Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E-1' defect of alpha-quartz in the neutral charge state is used as a ...
We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associate ...
We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...
This thesis is concerned with the theoretical study of the adsorption of molecules and thin films to single-crystal metal surfaces. First-principles electronic calculations are performed in the framework of density functional theory in the local density ap ...