相关论文: Decoherent phonon effects in fast atom-surface sca…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
Using lattice QCD simulations with $O(a)$-improved Wilson quarks and physical up, down and strange quark masses, we investigate the properties of thermal QCD matter at the temperatures $T=\{128,154,192\}\mathrm{MeV}$ with a fixed lattice…
Ti50 Pd50-xCrx is a high temperature shape memory alloy with a martensitic transformation temperature strongly dependent on the Cr composition. Prior to the transformation a premartensitic phase is present with an incommensurate modulated…
Synthetic powder, ore samples and mineral single crystals of goethite ($\alpha-$FeOOH) were investigated with polarized Raman spectroscopy at temperatures from 300 K to 473 K. The symmetry of the vibrational modes, observed in different…
Fine-tuning the functional properties of nanomaterials is crucial for technological applications. Superlattices, characterized by periodic repetitions of two or more materials in different dimensions, have emerged as a promising area of…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
Two-dimensional group-10 noble transition metal dichalcogenides have garnered growing attention due to their rich physical properties and promising applications across nanoelectronics, optoelectronics, and spintronics. Among them, PtX2 (X =…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
We study isospin-1 P-wave $\pi\pi$ scattering in lattice QCD with two flavours of O($a$) improved Wilson fermions. For pion masses ranging from $m_\pi=265$ MeV to $m_\pi=437$ MeV, we determine the energy spectrum in the centre-of-mass frame…
Insight about the scattering mechanisms responsible for reduction in the lattice thermal conductivity (\k{appa}L) in Half-Heusler alloys (HHA) is imperative. In this context, we have thoroughly investigated the temperature response of…
Recent experiments suggest that atomic disordering dynamics are more universal than conventional coherent processes in photoinduced phase transitions (PIPTs), yet its mechanism remains unclear. Using real-time time-dependent density…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
Three-dimensional (3D) radiative hydrodynamic model atmospheres of metal-poor late-type stars are characterized by cooler upper photospheric layers than their 1D counterparts. This property of 3D models can dramatically affect elemental…
Microcavity-polaritons in two-dimensional lattice geometries have been used to study a wide range of interesting physics. Meanwhile, organic materials have shown great promise on the road towards polaritonic devices, as the strong binding…
We explore the capabilities of the frequency-resolved frozen phonon multislice method introduced in Phys. Rev. Lett. 124, 025501 (2020) to model inelastic vibrational scattering in transmission electron microscopy. We review the method in…
The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE)…
Point defects in solids such as vacancy and dopants often cause large thermal resistance. Because the lattice site occupied by a point defect has a much smaller size than phonon wavelengths, the scattering of thermal acoustic phonons by…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…