相关论文: Evaluating aliphatic CF, CF2 and CF3 groups as vib…
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…
An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave…
An experimental study of the in-plane azimuthal behaviour and frequency dependence of the ferromagnetic resonance field and the resonance linewidth as a function of BiFeO$_3$ thickness is carried out in a polycrystalline exchange-biased…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Systematic P-NMR studies on LaFe(As_{1-x}P_x)(O_{1-y}F_y) with y=0.05 and 0.1 have revealed that the antiferromagnetic spin fluctuations (AFMSFs) at low energies are markedly enhanced around x=0.6 and 0.4, respectively, and as a result, Tc…
Coarse-graining atomic displacements in a solid produces both local affine strains and "non-affine" fluctuations. Here we study the equilibrium dynamics of these coarse grained quantities to obtain space-time dependent correlation…
In the Eliashberg integral equations for d-wave superconductivity, two different functions $(\alpha^2 F)_n(\omega, \theta)$ and $(\alpha^2 F)_{p,d}(\omega)$ determine, respectively, the "normal" and the "pairing" self-energies. We present a…
The angular distribution and linear polarization of the fluorescence light following the resonant photoexcitation is investigated within the framework of the density matrix and second-order perturbation theory. Emphasis has been placed on…
Vibrational optical activity (VOA) spectra, such as vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra, of aliphatic amino acids are simulated using density functional theory (DFT) methods in both gas phase…
We have measured far infrared reflectance and transmittance spectra as well as Raman scattering spectra of \alpha'-NaV2O5 single crystals for all the principal polarizations. The temperature range above the phase transition temperature…
The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels of theory. The…
Co2FeAl0.5Si0.5 (CFAS) is a Heusler compound that is of interest for spintronics applications, due to its high spin polarization and relatively low Gilbert damping constant. In this study, the behavior of ferromagnetic resonance as a…
Ferroelectric switching is unambigiously demonstrated for the first time in a III-V semiconductor based material: AlScN -- A discovery which could help to satisfy the urgent demand for thin film ferroelectrics with high performance and good…
In this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has…
The thermal expansion behavior of metal fluorides can be tuned by choosing appropriate metal cation. We present ab-initio lattice dynamical studies on the metal fluorides (CaZrF6, MgZrF6 and SrZrF6) and identify the anharmonic phonon modes…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates,…
We investigate AC Stark-shifted resonances in argon with ultrashort near-infrared pulses. Using 30 fs pulses we observe periodic enhancements of the excitation yield in the intensity regions corresponding to the absorption of 13 and 14…
MHD turbulence driven at velocities higher than the Alfv\'en velocity, i.e., super-Alfv\'enic turbulence, is widely spread in astrophysical environments, including galaxy clusters and molecular clouds. For statistical studies of such…
We performed three-dimensional magnetohydrodynamic simulations of shear Alfven waves in a full field line system with magnetosphere-ionosphere coupling and plasma non-uniformities. Feedback instability of the Alfven resonant modes showed…