相关论文: Electronic structure, vibrational stability, infra…

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…

A ring crystal of ions trapped in a linear multipole trap is studied as a basis for an optical frequency standard. The equilibrium conditions and cooling possibilities are discussed through an analytical model and molecular dynamics…

We investigate the structural, vibrational, morphological, and electronic properties of Nb substituted orthovanadate LaV$_{1-x}$Nb$_x$O$_4$ samples prepared by the solid-state reaction method. The x-ray diffraction (XRD) analysis reveals…

We measured polarized far-infrared reflectivity and Raman scattering spectra of SrCuO$_2$ single crystals. The frequencies for infrared-active modes were determined using an oscillator-fitting procedure of reflectivity data. The Raman…

Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ with the stillwellite structure are determined based on \textit{ab initio} density functional theory. The theoretically relaxed structure is found to agree well…

In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) -…

The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…

We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…

We describe 27Al NMR experiments on Ba8AlxGe46-x type-I clathrates coupled with ab initio computational studies. For x=16, calculated spectra determined by the ab initio results gave good agreement with the measurements, with best-fitting…

We present the structural, electronic, vibrational, and photoluminescence properties of polycrystalline LaV$_{1-x}$Nb$_x$O$_4$ ($x =$ 0--0.2) samples at room temperature. The substitution of Nb at the V site shows the fascinating structural…

Hyper-Raman scattering has been measured on vitreous boron oxide, $v-$B$_2$O$_3$. This spectroscopy, complemented with Raman scattering and infrared absorption, reveals the full set of vibrations that can be observed with light. A mode…

Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…

Results of a theoretical study of the electronic properties of (Si)Ge and (Ge)Si core/shell nanoparticles, homogeneous SiGe clusters, and Ge$|$Si clusters with an interphase separating the Si and Ge atoms are presented. In general, (Si)Ge…

We report a symmetry resolved electronic Raman scattering (ERS) study of a bilayer graphene device under gate voltage. We show that the ERS continuum is dominated by interband chiral excitations of $A_{2}$ symmetry and displays a…

We report angle-resolved photoemission (ARPES) measurements, density functional and model tight-binding calculations on Ba$_2$IrO$_4$ (Ba-214), an antiferromagnetic ($T_N=230$ K) insulator. Ba-214 does not exhibit the rotational distortion…

We study the $B_{1g}$ and $A_{1g}$ Raman profiles of M$_{2}$Cu$O_{4}$ (with M= La, Pr, Nd, Sm, Gd), Bi$_{2}$Sr$_{2}$Ca$_{0.5}$Y$_{0.5}$Cu$_{2}$O$_{8+y}$%, YBa$_{2}$Cu$_{3}$O$_{6.2}$ and PrBa$_{2}$Cu$_{2.7}$Al$_{0.3}$O$_{7}$ insulating…

We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix…

We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…

The infrared- and Raman-active vibrational modes of C60 were measured in the various structural states of Rb1C60. According to earlier studies, Rb1C60 has an $fcc$ structure at temperatures above ~100C, a linear chain polymer orthorhombic…

We analyse the stability and dynamics of an ion chain confined inside a high-finesse optical resonator. When the dipolar transition of the ions strongly couples to one cavity mode, the mechanical effects of light modify the chain properties…