Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3
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Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...
Superconductivity in F-doped LaFeAsO, Tc= 26 K was first reported by Kamihara et al in 2008. Following that, more iron-based superconductors, e.g., (Ba,K)Fe2As2, LiFeAs, and Fe1+yTe1-xSex were discovered. The new class of high Tc superconductors have attra ...
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 ...
We present a density functional modelling study of Zn, Cu and Ni impurities in hydrogen-terminated germanium clusters. Their electronic structure is investigated in detail, especially their Jahn-Teller instabilities and electrical levels. Interstitial and ...
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 ...
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 ...
The dynamics of the photoinduced commensurate-to-incommensurate charge density wave (CDW) phase transition in 4H(b)-TaSe2 are investigated by femtosecond electron diffraction. In the perturbative regime, the CDW re-forms on a 150-ps time scale, which is tw ...
A review is given of recent angle-resolved photoemission (ARPES) experiments and analyses on a series of layered charge density wave materials. Important aspects of ARPES are recalled in view of its capability for bulk band, Fermi surface and spectral func ...
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 ...
The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...