Related papers: Electronic properties of A2Zr2O7 (A= Gd, Nd) ceram…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
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 electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and nonresonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
Experimental evidence both for and against a half-metallic ground-state of the Heusler compound Co2FeSi has been published. Density functional theory based calculations suggest a non half-metallic ground state. It has been argued, that…
Using density functional theory and LDA+U method, we investigate magnetic and electronic structure of Y$_{2}$Ir$_{2}$O$_{7}$ and rare-earth based pyrochlore iridates. Our study reveals that the ground state is a non-collinear magnetic…
We study the prototype 5d pyrochlore iridate Y2Ir2O7 from first principles using the local density approximation and dynamical mean-field theory (LDA+DMFT). We map out the phase diagram in the space of temperature, onsite Coulomb repulsion…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
Although materials that exhibit nearest-neighbor-only antiferromagnetic interactions and geometrical frustration theoretically should not magnetically order in the absence of disorder, few such systems have been observed experimentally. One…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The structural, electronic, and optical properties of a recently synthesized thorium compound Rb2Th7Se15 have been calculated in the density functional theory framework for the first time. The calculated direct band gap was 1.471 eV…
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
The crystal structure, electronic and magnetic properties of the new full-Heusler compounds Zr2MnZ (Z=Al, Ga, In), were studied within the Density Functional Theory (DFT) framework. The materials exhibit unique properties that connect the…
Polycrystalline samples of Fe2BiMO7 (M = Sb, Ta) compounds with pyrochlore-type structure were synthesized for the first time by the molten salts method. The compounds were obtained in one hour at 950 C. The structures were determined by…
In pyrocarbon materials, the width of the Raman D band (FWHMD) is very sensitive to low energy structural defects (e.g., disorientations of the graphene layers). The correlation between the two parameters, FWHMD and OA (as derived from…
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…