Related papers: Linearized force constants method for lattice dyna…
We present an efficient method for calculating strength functions using the finite amplitude method (FAM) for deformed superfluid heavy nuclei within the framework of the nuclear density functional theory. We demonstrate that FAM reproduces…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
he correct estimation of thermal properties of ultra-scaled CMOS and thermoelectric semiconductor devices demands for accurate phonon modeling in such structures. This work provides a detailed description of the modified valence force field…
The presence of interharmonics in power systems can lead to asynchronous sampling, a phenomenon further aggravated by shifts in the fundamental frequency, which significantly degrades the accuracy of power measurements. Under such…
A new method for examining the possible space-time variation of the fine structure constant ($\alpha$) is proposed. The technique uses a relatively simple measurement with an optical resonator to compare atom-stabilized optical frequency…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
As an extension of the method by Bahcall et al. (2004) to investigate the time dependence of the fine structure constant, we describe an approach based on new observations of forbidden line multiplets from different ionic species. We obtain…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Developing nano-mechanical oscillators for ultrasensitive force detection is of great importance in exploring science. We report our achievement of ultrasensitive detection of the external force regarding the radio-frequency electric field…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
We study the superfluid properties of a system of interacting bosons on a lattice which, moreover, are coupled to the vibrational modes of this lattice, treated here in terms of Einstein phonon model. The ground state corresponds to two…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to $M$…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
The polarized Raman spectra of stoichiometric LaTiO$_3$ (T$_N = 150$ K) were measured between 6 and 300 K. In contrast to earlier report on half-metallic LaTiO$_{3.02}$, neither strong background scattering, nor Fano shape of the Raman…
We revisit force evaluation methodologies on rigid solid particles suspended in a viscous fluid and simulated via lattice Boltzmann method (LBM). We point out the non-commutativity of streaming and collision operators in the force…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
In moir\'e crystals formed by stacking van der Waals (vdW) materials, surprisingly diverse correlated electronic phases and optical properties can be realized by a subtle change in the twist angle. Here, we discover that phonon spectra are…
An experimental study of optical phonon modes, both normal and interface (IF) phonons, in bilayer strain-coupled InAs/GaAs_(1-x)Sb_x quantum dot heterostructures has been presented by means of low-temperature polarized Raman scattering. The…
We study the direct calculation of total energy derivatives for lattice dynamics and electron-phonon coupling calculations using supercell matrices with non-zero off-diagonal elements. We show that it is possible to determine the response…