Electronic structure of solids with competing periodic potentials
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We have performed extensive density matrix renormalization group (DMRG) studies of the Hubbard model on a honeycomb ladder. The band structure (with Hubbard U = 0) exhibits an unusual quadratic band touching at half-filling, which is associated with a quan ...
Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 7 (5), 339-352 (1939)) when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...
Nanocomposite coatings composed of two phases with atomically sharp phase boundaries, show interesting mechanical properties. These properties are often originating from their high interface to volume ratio. Composites of nanocrystalline titanium nitride ( ...
In this thesis we study the electronic structure of different two-dimensional (2D) electron systems with angular resolved photoemission spectroscopy (ARPES). This technique is based on the photoelectric effect and directly probes the electronic structure o ...
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 ...
We present an energy-balance model of the electronic intersubband relaxation in optically excited n-type Ge/SiGe quantum wells with absorption resonance in the THz range. To this aim, the energy relaxation rates of the electron system due to interactions w ...
By angle-resolved photoemission spectroscopy (ARPES) we observe a giant Rashba-type spin splitting in the electronic bulk conduction and valence bands of the semiconductor BiTeCl. This material belongs to the group of bismuth tellurohalides BiTeX (X=Cl,Br, ...
An efficient method for computing the Landauer-Buttiker conductance of an open quantum system within DFT + U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseu ...
An extensive surface characterization of hydrofluoric acid (HF) etched and annealed SrTiO3 single crystals, vacuum-annealed below 300 degrees C, reveals the formation of a two-dimensional electron gas (2DEG). A joint scanning tunneling spectroscopy and low ...
We present optical absorption spectra in the UV-visible range (1.5 eV < E < 6 eV) for mass selected neutral gold clusters Au-n (n = 1-5 and 7-9) embedded in solid Ne at 7 K. The experimental spectra are compared with time-dependent density functional calcu ...