相关论文: Using high multipolar orders to reconstruct the so…

The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…

Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…

Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…

We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…

Parton distribution functions are key quantities for us to understand the hadronic structures in high-energy scattering, but they are difficult to calculate from lattice QCD. Recent years have seen fast development of the large-momentum…

Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The…

Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the non-equilibrium dynamics of crystal lattices after excitation by a pump pulse. Here,…

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.…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…

Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…

We report on a possibility of efficient engineering of the acoustic phonon energy spectrum in multishell tubular structures produced by a novel high-tech method of self-organization of nano- and micro-architectures. The strain-driven…

The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…

Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…

We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…

The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…

We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…

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…