Related papers: Structural origins of electronic conduction in amo…
Topological quantum materials hold great promise for future technological applications. Their unique electronic properties, such as protected surface states and exotic quasiparticles, offer opportunities for designing novel electronic…
We present a joint experimental and theoretical study of the electronic structure of the cuprate chain systems A_(1-x)CuO_2 (A=Ca,Sr,Ba), as measured using O-K and Cu-L_3 x-ray absorption spectroscopy. The doping-dependent behaviour in…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine…
Magnetic susceptibility of elemental copper (Cu) shows an anomalous rise at low temperatures superimposed on the expected atypical diamagnetic response. Such temperature dependent susceptibility, which is also known as the Curie tail, can…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
Angle resolved photoemission spectroscopy is used to observe changes in the electronic structure of bulk-doped topological insulator Cu$_x$Bi$_2$Se$_3$ as additional copper atoms are deposited onto the cleaved crystal surface. Carrier…
Recent theoretical studies of amorphous silicon [Y. Pan et al. Phys. Rev. Lett. 100 206403 (2008)] have revealed subtle but significant structural correlations in network topology: the tendency for short (long) bonds to be spatially…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
The search for room-temperature superconductors has been a long-standing goal in condensed matter physics. In this study, we investigate the electronic and geometric properties of lead apatite with and without Cu doped within the frame work…
Recent studies of organic molecular solids are highlighted by their complex phase diagram and light-induced phenomena, such as Mott insulator, spin liquid phase, and superconductivity. However, a discrepancy between experimental observation…
We present ab-initio calculations for the in plane conductivity of Co/Cu multilayer slabs. The electronic structure of the multilayer slabs is calculated by means of density functional theory within a screened KKR scheme. Transport…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
The anisotropic resistivity of PrBa$_2$Cu$_4$O$_8$ has been measured as a function of electron irradiation fluence. Localization effects are observed for extremely small amounts of disorder corresponding to electron mean-free-paths of order…
Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
We report studies of the electronic structure and elementary excitations of doped and undoped cuprate chains, ladders and planes. Using high energy spectroscopies such as x-ray absorption, core level photoemission and angle resolved…
Ice templating of colloidal suspension is gaining interest in material science because it offers the possibility to shape advanced materials, and in particular porous ceramics. Recent investigations on this peculiar process show that a…