Related papers: Reliable lattice dynamics from an efficient densit…
We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account…
A previously proposed variational approach for momentum-conserving systems [J. Liu et.al., Phys. Rev. E 91, 042910 (2015)] is extended to systematically investigate general momentum-nonconserving nonlinear lattices. Two intrinsic identities…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…
We demonstrate how supercell implementations of conventional lattice dynamical calculations can be used to determine the extent and nature of disorder-induced broadening in the phonon dispersion spectrum of disordered crystalline materials.…
A new method based on the concept of probability distribution is proposed to analyze the finite volume energy spectrum in lattice QCD. Using synthetic lattice data, we demonstrate that for the channel with quantum numbers of the…
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by…
We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…
We introduce physically relevant new models of two-dimensional (2D) fractional lattice media accounting for the interplay of fractional intersite coupling and onsite self-focusing. Our approach features novel discrete fractional operators…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Thickness is one of the fundamental parameters that define the electronic, optical, and thermal properties of two-dimensional (2D) crystals. Phonons in molybdenum disulfide (MoS2) were recently found to exhibit unique thickness dependence…
There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…
We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN$_{2}$ and MgGeN$_{2}$ using density functional theory. In addition, we present structural properties and Raman…
Rare-earth pyrochlores, commonly exhibiting anomalously low lattice thermal conductivities, are considered as promising topcoat materials for thermal barrier coatings. However the structural origin underlying their low thermal…
Despite the tremendous progress in spintronic studies of van der Waals (vdW) room-temperature ferromagnet Fe3GaTe2, much less effort has been spent on its lattice dynamics and possible interaction with spintronic degrees of freedom. In this…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the high-T_c superconductor YBa_2Cu_3O_7 within the framework of density functional perturbation theory using a mixed-basis pseudopotential…
Phonon scattering by electrons, or "phonon-electron scattering", has been recognized as a significant scattering channel for phonons in materials with high electron concentration, such as thermoelectrics and nanoelectronics, even at room…
The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…