Related papers: Strong 3p -T1u Hybridization in Ar@C60
It is discovered theoretically that significant confinement resonances in an $nl$ photoionization of a \textit{multielectron} atom $A$ encaged in carbon fullerenes, A@C$_{60}$, may re-appear and be strong at photon energies far exceeding…
It is demonstrated that in fullerene C70 which can be considered as a deformed fullerene C60 in some sense there is a withdrawal of an electrodynamical forbiddance of a strong quadrupole light-molecule interaction which is realized in the…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
An anomalous $(2\times2)$ charge density wave (CDW) phase emerges in monolayer 1T-TiTe$_2$ which is absent for the bulk compound, and whose origin is still poorly understood. Here, we investigate the electronic band structure evolution…
Photoionization cross sections are obtained using the relativistic Dirac Atomic R-matrix Codes (DARC) for all valence and L-shell energy ranges between 27-270eV. A total of 557 levels arising from the dominant configurations 3s$^2$3p$^4$,…
p-d hybridization of transition metal impurities in a semiconductor host is the mechanism that couples valence-band electrons and localized spins. We use scanning tunneling microscopy and spectroscopy combined with density functional theory…
We have performed a systematic high-momentum-resolution photoemission study on ZrTe$_5$ using $6$ eV photon energy. We have measured the band structure near the $\Gamma$ point, and quantified the gap between the conduction and valence band…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
The electronic structure of In$_{2-x}$V$_x$O$_3$ ($x=0.08$) has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The V $2p$ core-level PES and XAS spectra revealed trivalent electronic state…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
We utilized high-resolution resonant angle-resolved photoemission spectroscopy (ARPES) to study the band structure and hybridization effect of the heavy-fermion compound Ce2IrIn8. We observe a nearly flat band at the binding energy of 7 meV…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structures - two body centered orthorhombic and one body centered…
Can C60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only VdW interactions? The paper addresses this question and demonstrates that the fullerene shell layer in such a bucky-corn…
Considering C$_{60}$ as a model system for describing field emission from the extremity of a carbon nanotip, we explore electron emission from this fullerene excited by an intense, near-infrared, few-cycle laser pulse…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
We report the high-resolution far infrared vibrational properties of C60 and endohedral Kr@C60 fullerene as a function of temperature. Anomalous softening of the F1u(1) mode (526 cm-1) is observed throughout the temperature range of…
The electronic structure and the anisotropy of the Al - N {\pi} and {\sigma} chemical bonding of wurtzite AlN has been investigated by bulk-sensitive total fluorescence yield absorption and soft x-ray emission spectroscopies. The measured N…
Photoionization of a Xe atom confined inside C$_{60}$ has been studied using the random phase approximation with exchange (RPAE) method. The C$_{60}$ fullerene has been descr ibed by an attractive short range spherical well with potential…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…