相关论文: Evaluating aliphatic CF, CF2 and CF3 groups as vib…
Bi2Sr2CaCu2O8+x single crystals represent natural stacks of atomic scale intrinsic Josephson junctions, formed between metallic CuO2-Ca-CuO2 and ionic insulating SrO-2BiO-SrO layers. Electrostriction effect in the insulating layers leads to…
Brownian dynamics simulations are used to study highly entangled solutions of semiflexible polymers. Bending fluctuations of semiflexible rods are signficantly affected by entanglement only above a concentration $c^{**}$, where $c^{**}\sim…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
A suspended layer made up of ferromagnetically ordered spins could be created between two mono/multilayer graphene through intercalation. Stability and electronic structure studies show that, when fluorine molecules are intercalated between…
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra…
We use a symmetry-motivated approach to analysing X-ray pair distribution functions to study the mechanism of negative thermal expansion in two ReO$_3$-like compounds; ScF$_3$ and CaZrF$_6$. Both average and local structure suggest that it…
The coupling between antiferromagnetic spins and infrared-active phonons in solids is responsible for many intriguing phenomena and is a field of intense research with extensive potential applications in the modern devices based on…
We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…
This is a set of notes which reviews and addresses issues in the SL(2,R) conformal field theory, while working primarily in a basis of vertex operators of definite weight under the affine algebra. Following a review of the H3 coset model…
We investigate a competition of tendencies towards ferromagnetic and incommensurate order in two-dimensional fermionic systems within functional renormalization group technique using temperature as a scale parameter. We assume that the…
We have analytically solved the spin wave excitations for the intercalated ternary iron-selenide AFe$_{1.5}$Se$_2$ (A=K, Tl) in the $4\times 2$ collinear antiferromagnetic order. It is found that there are one acoustic branch (gapless…
Antiferromagnetic insulators (AFIs) are of significant interest due to their potential to develop next-generation spintronic devices. One major effort in this emerging field is to harness AFIs for long-range spin information communication…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Spin fluctuations in Fe(II)-porphyrins are at the heart of heme-proteins functionality. Despite significant progress in porphyrin chemistry, the mechanisms that rule spin state stabilisation remain elusive. Here, it is demonstrated by using…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
We study temperature $T$ and frequency $\omega$ dependence of the in-plane fluctuation conductivity of a disordered superconducting film above the critical temperature. Our calculation is based on the nonlinear sigma model within the…
Aluminum monofluoride (AlF) is a suitable molecule for laser cooling and trapping. Such experiments require an extensive spectroscopic characterization of the electronic structure. Two of the theoretically predicted higher lying triplet…
The fully spin polarized composite fermion (CF) Fermi sea at half filled lowest Landau level has a Fermi wave vector $k^*_{\rm F}=\sqrt{4\pi\rho_e}$, where $\rho_e$ is the density of electrons or composite fermions, supporting the notion…
Quasi-2D van der Waals ferromagnet Fe$_4$GeTe$_2$, featuring the simultaneous presence of high Curie temperature ($T_\mathrm{C}$ $\sim 270$ K) and a spin-reorientation transition at $T_\mathrm{SR}$ $\sim 110$ K, is a rare system where…