Related papers: Large-amplitude periodic atomic vibrations in diam…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
Optical and microwave double resonance techniques are used to obtain the excited state structure of single nitrogen-vacancy centers in diamond. The excited state is an orbital doublet and it is shown that it can be split and associated…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
We develop a model to calculate nonlinear polarization in a nondegenerate four-wave mixing in diamond configuration which includes the effects of hyperfine structure and Doppler broadening. We verify the model against the experiment with…
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter…
We investigate the dynamical formation of nonlinear patterns in one-dimensional ring condensates under bichromatic periodic modulation of the interaction strength. The stability phase diagram of the condensate's homogeneous density state is…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
We study properties of jammed packings of frictionless spheres over a wide range of volume fractions. There exists a crossover volume fraction which separates deeply jammed solids from marginally jammed solids. In deeply jammed solids, all…
Parametric simultaneous solitary wave (simulton) excitations are shown possible in nonlinear lattices. Taking a one-dimensional diatomic lattice with a cubic potential as an example we consider the nonlinear coupling between the upper…
The nonlinear amplitude modulation of longitudinal dust lattice waves (LDLWs) propagating in a dusty plasma crystal is investigated in a continuum approximation. It is shown that long wavelength LDLWs are modulationally stable, while…
Phase transitions in a non-perturbative regime can be studied by ab initio Lattice Field Theory methods. The status and future research directions for LFT investigations of Quantum Chromo-Dynamics under extreme conditions are reviewed,…
While ideal lattice models have been widely used to study giant-atom systems, fabrication-induced defects inevitably introduce disorder in realistic platforms. Here, we study non-Markovian dynamics of a giant atom coupled to a discrete…
We study wave propagation in strongly nonlinear 1D diatomic granular crystals under an impact load. Depending on the mass ratio of the `light' to `heavy' beads, this system exhibits rich wave dynamics from highly localized traveling waves…
We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…
We study the states of one and two atoms in a rotating ring lattice in a Hubbard type tight-binding model. The model is developed carefully from basic principles in order to properly identify the physical observables. The one-particle…
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform…
The presence of flat bands is a source of localization in lattice systems. While flat bands are often unstable with respect to interactions between the particles, they can persist in certain cases. We consider a diamond ladder with…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…