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Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Alkali-doped fullerides are strongly correlated organic superconductors that exhibit high transition temperatures, exceptionally large critical magnetic fields and a number of other unusual properties. The proximity to a Mott insulating…
The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr$_{2}$GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission…
The fcc-based structure of Yb2.75C60 is unique among metal-doped fullerene compounds, exhibiting long-range-ordered vacancies, significantly off-centered divalent Yb cations, and distorted, crystallographically inequivalent, orientationally…
Disorder in any form is considered to be highly detrimental to the experimental exploration of novel phenomena in quantum materials with non-trivial band topology. Contrary to established belief, clear topological features are reliably…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
Thin films of potassium doped C60, an organic semiconductor, have been grown on silicon. The films were grown in ultra-high vacuum by thermal evaporation of C60 onto oxide-terminated silicon as well as reconstructed Si(111). The substrate…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
Having previously been the subject of decades of semiconductor research, cadmium arsenide has now reemerged as a topological material, realizing ideal three-dimensional Dirac points at the Fermi level. These topological Dirac points lead to…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…
We present electronic transport measurements through thiolated C$_{60}$ molecules in liquid environment. The molecules were placed within a mechanically controllable break junction using a single anchoring group per molecule. When varying…
The discovery in 1991 of high temperature superconductivity (SC) in A3C60 compounds, where A is an alkali ion, has been initially ascribed to a BCS mechanism, with a weak incidence of electron correlations. However various experimental…
We present the first-principles study of effects of the charge dopants such as Cesium and Iodine encapsulated on the electronic structure of carbon nanotubes. An encapsulated cesium atom donates an electron to the nanotube and produces…
Owing high conductivity in microcrystalline thin-films, CsSnI3 perovskite is a promising semiconductor for thermoelectrics and optoelectronics. Rapid oxidation of thin-film and intrinsic lattice strain hinders stabilization of the device…
X-ray absorption spectroscopy (XAS), optical reflectance spectroscopy, and the Hall effect measurements were used to investigate the electronic structure in La_0.7Ce_0.3MnO_3 thin films (LCeMO). The XAS results are consistent with those…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
We present LDA band structure of novel hole doped high temperature superconductors (Tc~30K) KxFe2Se2 and CsxFe2Se2 and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe2As2 (Ba122). We show…