Related papers: First-principles study on atomic configuration of …
The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C$_{36}$. We focus the problem on the molecule's unusual $D_{6h}$ symmetry. The…
We study the pairing within the Peierls-Hubbard Model for electron- and hole-doped analogs of C$_{60}$ accessible to exact diagonalization techniques (cube, truncated tetrahedron, {\it etc.}). We discuss how inclusion of electron-phonon…
We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…
We report on our investigation of the electronic structure of Ti$_2$O$_3$ using (hard) x-ray photoelectron and soft x-ray absorption spectroscopy. From the distinct satellite structures in the spectra we have been able to establish…
We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
We consider a semiconductor quantum-well placed in a wave guide microcavity and interacting with the broadband squeezed vacuum radiation, which fills one mode of the wave guide with a large average occupation. The wave guide modifies the…
It is still a matter of controversy whether the relative difference in hole and electron transport in solution-processed organic semiconductors is either due to intrinsic properties linked to chemical and solid-state structure or to…
The structure of lamellar phases of symmetric $AB$ diblock copolymers in a thin film is investigated. We quantitatively compare the composition profiles and profiles of individual segments in self-consistent field calculations with Monte…
The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…
SmB$_6$, known to be a Kondo insulator, has received intense scrutiny in recent years due to its paradoxical experimental signatures: while some quantities show an insulating behavior, others point to a metallic state. This has led to the…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
The crystallographic stacking order in multilayer graphene plays an important role in determining its electronic properties. It has been predicted that a rhombohedral (ABC) stacking displays a conducting surface state with flat electronic…
The progress of designing organic semiconductors is extensively dependent on the quality of prepared organic molecular assemblies, since the charge transport mechanism is strongly efficient in highly ordered crystals compared to amorphous…
Cadmium arsenide (Cd3As2) is one of the first materials to be discovered to belong to the class of three-dimensional topological semimetals. Reported room temperature crystal structures of Cd3As2 reported differ subtly in the way the Cd…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
Qubits made from superconducting materials are a mature platform for quantum information science application such as quantum computing. However, materials-based losses are now a limiting factor in reaching the coherence times needed for…
A novel fulleride Sm6C60 has been synthesized using high temperature solid state reaction. The Rietveld refinement on high resolution synchrotron X-ray powder diffraction data shows that Sm6C60 is isostructural with body-centered cubic…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…