相关论文: Beta-PtO2: Phononic, thermodynamic, and elastic pr…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…

We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…

We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…

Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-principles approach to evaluating phonon lifetimes within the…

By performing density functional theory (DFT) +$U$ calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO$_{2}$. The experimentally observed antiferromagnetic insulating feature [J.…

We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…

We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…

A solid - amorphous or crystalline - is defined by a finite shear modulus while a fluid lacks such. We thus experimentally investigate the elastic properties of a colloidal glass former near the glass transition: spectroscopy of vibrational…

In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…

Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking softening in elastic moduli C44 and C' at a pressure from 20 to…

A suite measurements of the electrical, thermal, and vibrational properties are conducted on palladium sulfide (PdS) in order to investigate its thermoelectric performance. The tetragonal structure with the space group $P$42/$m$ for PdS is…

Phonon density of states (PDOS) measurements have been performed on polycrystalline UO2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of anharmonicity on the vibrational spectra and to…

Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…

First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…

Using first principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable…

Polycrystalline HfPd2Al has been synthesized using the arc-melting method and studied under ambient pressure conditions by x-ray diffraction from room temperature up to 450^oC. High pressure x-ray diffraction up to 23 GPa was also performed…

The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…

Femtosecond optical pulses at mid-infrared frequencies have opened up the nonlinear control of lattice vibrations in solids. So far, all applications have relied on second order phonon nonlinearities, which are dominant at field strengths…

The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…