Related papers: Strong 3p -T1u Hybridization in Ar@C60
Possible reasons that confinement resonances are not observed in a recent photoionization experiment on the endohedral fullerene Ce@C82+ are explored. The effect of the polarization of the fullerene shell in response to the ionization of…
Layered transition metal dichalcogenides (TMDs) stabilize in multiple structural forms with profoundly distinct and exotic electronic phases. Interfacing different layer types is a promising route to manipulate TMDs' properties, not only as…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Alkali-doped fullerides exhibit a wealth of unusual phases that remain controversial by nature. Here we report a cryogenic scanning tunneling microscopy study of the sub-molecular structural and electronic properties of expanded fullerene…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully…
The two-dimensional polymer structure and lattice dynamics of the superionic conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The peculiar bonding architecture of this compound is definitely confirmed through the…
We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular…
This study presents a comprehensive analysis of the band structure in NiPS$_3$, a van der Waals layered antiferromagnet, utilizing high-resolution synchrotron-based angle-resolved photoemission spectroscopy (ARPES) and corroborative density…
Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of the volume per C60…
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…
Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…
A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example:…
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 static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened polarizabilities of C60, C180, C240, and C540, are…
We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C60. Narrow infrared absorption lines at the temperature of 6K correspond to vibrational excitations in combination with…
We report the electronic structure of a prototypical valence fluctuation system, YbAl2, using angle-resolved photoemission spectroscopy. The observed band dispersions and Fermi surfaces are well described in terms of band structure…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…