相关论文: Evaluating aliphatic CF, CF2 and CF3 groups as vib…
Motional Stark effect (MSE) spectroscopy represents a unique diagnostic tool capable of determining the magnitude of the magnetic field and its direction in the core of fusion plasmas. The primary excitation channel for fast hydrogen atoms…
We calculate the DC Stark effect for three molecular hydrogen ions in the non-relativistic approximation. The effect is calculated both in dependence on the rovibrational state and in dependence on the hyperfine state. We discuss special…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
The vibrational properties of alkaline-earth metal fluoride clusters (BaF2)n (n=1-6) are investigated in the framework of density functional theory. The calculated Raman and Infrared (IR) spectra reveals shift in Raman and IR peak position…
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
The Stark effect provides a powerful method to shift the spectra of molecules, atoms and electronic transitions in general, becoming one of the simplest and most straightforward way to tune the frequency of quantum emitters by means of a…
Heavy polar diatomic molecules are currently one of the leading candidates for probing physics beyond the Standard Model via studies of time-reversal (T) and parity (P) violations. In this work, we analyze the effective electric field…
We calculated the structural, electronic and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy are…
We report on theoretical investigations of the spin-orbit coupling effects in fluorinated graphene. First-principles density functional calculations are performed for the dense and dilute adatom coverage limits. The dense limit is…
We formulate the exact Wilsonian renormalization group for a system of interacting fermions on a lattice. The flow equations for all vertices of the Wilson effective action are expressed in form of the Polchinski equation. We apply this…
Ferroelectric ordering, the electroclinic effect and chiral smectic C (SmC*) - smectic A (SmA*) phase transitions in thin planar ferroelectric liquid crystal (FLC) cells are studied by means of linear electrooptic and second harmonic…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
From the perspective of bond relaxation and vibration, we have reconciled the Raman shifts of graphene under the stimuli of the number-of-layer, uni-axial-strain, pressure, and temperature in terms of the response of the length and strength…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
We present a systematic study of quantum fluctuations in the C-type and A-type antiferromagnetic (AF) phases in cubic lattices and in bilayer systems. Using the linear spin-wave theory, we show that the spin stiffness and the quantum…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
Perovskite solid solutions PbHfO3-PbSnO3 offer valuable opportunities for studying the formation mechsnisms of incommensurate phases, owing to the presence of an intermediate (between cubic and incommensurate) phase, which is stabilized in…
Electronic transitions of jet-cooled FeC$_n$ clusters ($n = 3 - 6$) were measured between 230 and 300 nm by a mass-resolved 1+1 resonant two-photon ionization technique. Rotational profiles were simulated based on previous calculations of…