相关论文: Monitorization of the H-O Bond Flexibility

We report investigation of phonons and oxygen diffusion in Bi2O3 and (Bi0.7Y0.3)2O3. The phonon spectra have been measured in Bi2O3 at high temperatures up to 1083 K using inelastic neutron scattering. Ab-initio calculations have been used…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

The effect of pressure on the zone-center optical phonon modes and the elastic properties of hafnium has been studied by both experimental (Raman scattering) and theoretical (DFT) approaches. It was found an anomaly dependence of the phonon…

The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ hafnium were generated to calculate the…

We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…

In this paper we calculate ab initially the phonon dispersion relationship of the superconductor LaFeAsO and investigate a main property in the superconductor, the oxygen isotope effect. Based on this phonon dispersion relationship, we find…

Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…

An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…

The features of phonon spectra and their effect on the vibrational heat capacity of linear chains of inert gas atoms adsorbed onto a substrate, which is the surface of nanotubes bound to a nanobundle. The influence of the substrate results…

The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a…

The mechanism of spin-phonon coupling in high-T$_C$ copper oxides is explored from band calculations on La$_{(2-x)}$Sr$_x$CuO$_4$ and HgBa$_2$CuO$_4$ systems. The LMTO band calculations, based on the local density approximation, are made…

The dynamics of multiquark binding is revisited in the light of the recent experimental results. It is emphasized that some configurations mixing light and heavy flavours are among the most favourable for stable or metastable multiquarks.…

We report results of inelastic neutron scattering measurements of phonon dispersions on a detwinned sample of YBaCu3O7 and compare them with model calculations. Plane oxygen bond stretching phonon branches disperse steeply downwards from…

Multidimensional coherent spectroscopy is a powerful tool to characterize nonlinear optical response functions. Typically, multidimensional spectra are interpreted via a perturbative framework that straightforwardly provides intuition into…

The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon dispersion relations and phonon density of states as expected…

Experiments aimed at searching for variations in the fine-structure constant $\alpha$ are based on spectroscopy of transitions in microscopic bound systems, such as atoms and ions, or resonances in optical cavities. The sensitivities of…

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…

The mode profile of a coupled optical cavity often exhibits a resonant doublet, which arises from the strong coupling between its sub-cavities. Traditional readout methods rely on setting fields of different frequencies to be resonant in…

Hyperentanglement offers enhanced capacity for quantum information processing and communication protocols, especially in combination with robust high-dimensional degrees of freedom such as frequency-bin encoding. Here, we present a…

Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…