Related papers: Strong 3p -T1u Hybridization in Ar@C60
We explore photo-electron spectra (PES) and photo-electron angular distributions (PAD) of C$_{60}$ with time-dependent density functional theory (TDDFT) in real time. To simulate experiments in gas phase, we consider isotropic ensembles of…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic…
It is demonstrated by the example of the Xe atom stuffed inside the C60 fullerene, that the so-called confinement resonances in 4d subshell strongly affect the photoionization cross-section of outer 5p and subvalent 5s electrons near 4d…
Recent studies have confirmed the presence of buckminsterfullerene (C$_{60}$) in different interstellar and circumstellar environments. However, several aspects regarding C$_{60}$ in space are not well understood yet, such as the formation…
30 keV 111mCd and 50 keV 199mHg beams from ISOLDE were used to implant on preformed target of C60 with the thickness of 1 mg/cm2. Endofullerene compounds, viz.,111mCd@C60 and 199mHg@C60 formed during implantation were separated by…
Bulk sensitive hard x-ray photoelectron spectroscopy data of the Ce 3$p$ core level of CeRu$_4$Sn$_6$ are presented. Using a combination of full multiplet and configuration iteration model we were able to obtain an accurate lineshape…
In quantum many-body systems, particularly, the ones with large near-EF density states, like flat bands or van Hove singularity (VHS), electron correlations often give rise to rich phase diagrams with multiple coexisting/competing orders…
Heusler compounds are widely studied due to their variety of magnetic properties making them ideal candidates for spintronic and magnetoelectronic applications. V$_3$Al in its metastable D0$_3$-type Heusler structure is a prototype for a…
For certain conditions of layer thickness, the interface between GdTiO$_3$ (GTO) and SrTiO$_3$ (STO) in multilayer samples has been found to form a two-dimensional electron gas (2DEG) with very interesting properties including high…
We performed multiwavelength observations of the young planetary nebula (PN) M1-11 and obtained its elemental abundances, dust mass, and the evolutionary status of the central star. The AKARI/IRC, VLT/VISIR, and Spitzer/IRS spectra show…
The C60 molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes (T1u) near 18.9, 17.4, 8.5, and 7.0 microns. The strengths of the mid-infrared emission bands…
We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown…
The aim of the present study is to clarify the charge composition of fullerite C60 electron-beam dispersion (EBD) products and investigate the influence of fullerene ions and electrons on the structure of the deposited coatings by applying…
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which delocalization (and decoherence) rates are…
The electronic structure of ThRu2Si2 was studied by angle-resolved photoelectron spectroscopy (ARPES) with incident photon energies of hn=655-745 eV. Detailed band structure and the three-dimensional shapes of Fermi surfaces were derived…
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a member of a novel class of two-dimensional covalent organic…
UCd$_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\rm N}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various…
We present high-resolution (R~15000) VLT/UVES optical spectra of two planetary nebulae (PNe; Tc 1 and M 1-20) where C60 (and C70) fullerenes have already been found. These spectra are of high-quality (S/N > 300) for PN Tc 1, which permits…
We present a detailed temperature and frequency dependence of the optical conductivity measured on clean high quality single crystals of URu$_{2}$Si$_{2}$ of $ac$- and $ab$-plane surfaces. Our data demonstrate the itinerant character of the…