Related papers: Electronic Structures in C60-Polymers (review)
Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
Insulating FeGa$_3$ poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The…
We report a theoretical study of the many-body effects of electron-electron interaction on the ground-state and spectral properties of double-layer graphene. Using a projector-based renormalization method we show that if a finite voltage…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…
We study electronic structures at an interface between a topological insulator and a ferromagnetic insulator by using three-dimensional two-band model. In usual ferromagnetic insulators, the exchange potential is much larger than the bulk…
Nonsymmorphic symmetries like screws and glides produce electron band touchings, obstructing the formation of a band insulator and leading, instead, to metals or nodal semimetals even when the number of electrons in the unit cell is an even…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
Optical absorption spectra of C60^6- are theoretically investigated in order to analyze the optical properties of alkali metal doped fullerites A6C60. We use a tight binding model with long ranged Coulomb interactions and bond disorder.…
Conjugated polymers can be reversibly doped by electrochemical means. This doping introduces new sub-bandgap optical absorption bands in the polymer while decreasing the bandgap absorption. To study this behavior, we have prepared an…
We present a combined experimental and theoretical study of the electronic structure of the intermetallic compound TiGePt by means of photoelectron spectroscopy, x-ray absorption spectroscopy and fullpotential band structure calculations.…
Within the framework of the kinetic energy driven d-wave superconductivity, the electronic structure of the electron doped cuprate superconductors is studied. It is shown that although there is an electron-hole asymmetry in the phase…
We report temperature-dependent photoelectron spectra for a monolayer of C_60 adsorbed on HOPG, as well as C 1s x-ray absorption. This extends a previous report which showed the close similarity between the spectrum of the HOMO for the…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…