Machine-learning the electronic density of states: electronic properties without quantum mechanics
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This thesis work contains an experimental study of many-body and cooperative effects in quantum wells. Many-body effects prove important for an understanding of the physical and specifically optical properties of semiconductors. The Coulomb interaction bet ...
Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacan ...
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 ...
The authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO ...
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 carried out an ab initio investigation of the charged states of hydrogen in amorphous SiO2 using a previously generated model structure. We found a large variety of equilibrium configurations as a result of the disordered atomic structure in our model s ...
We report here measurements of rovibrational levels in the electronic ground state of water at the previously inaccessible energies above 26,000 cm-1. The use of laser double-resonance overtone excitation extends this limit to 34,200 cm-1, which correspond ...
We present ultraviolet photoelectron spectroscopy studies on alkali metal-intercalated thin films of electroluminescent p-sexiphenyl (6P) and the organic hole transporting material N,N'-bis-(1-naphthyl)-N,N'-diphenyll-1,1-biphenyl1-4,4'-diamine (alpha-NPD) ...
We have studied by angle-resolved photoelectron spectroscopy (ARPES) the band structure of the ordered surface alloy obtained by the deposition of 0.33 monolayers of Pb on the Ag(111) surface. We observe several dispersing features which are well described ...
We have combined large-scale, Gamma-point electronic-structure calculations with the maximally localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms whi ...