Related papers: Thermodynamic stability and vibrational anharmonic…
In this study, a newly pillared black phosphorene hybrid nanostructures (PBP) is constructed with its thermal stability as well as thermal conductivity are studied by performing equilibrium molecular dynamics simulation (EMD). The results…
We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorous (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Lead sulfide is an important semiconductor that has found technological applications for over a century. Raman spectroscopy, a standard tool for the investigation and characterization of semiconductors, has limited application to this…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Previous multitemperature model (MTM) resolving phonon temperatures at the polarization level and measurements have uncovered remarkable nonequilibrium among different phonon polarizations in laser irradiated graphene and metals. Here, we…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
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…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Anharmonic decay of coherent optical phonons in semimetal Sb has been investigated by using a femtosecond pump-probe technique. The coherent $A_{1g}$ mode is observed in time domain in a wide temperature range of 7 - 290 K. The decay rate…
The structural stability and phonon properties of SnSe/SnS superlattices at finite temperatures have been studied using machine learning force field molecular dynamics and the anharmonic phonon approach. The vertical SnSe/SnS superlattice…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
The strong interlayer coupling in black phosphorus (BP), arising from wavefunction overlap between layers, is critical for understanding its electronic and optical properties. Here, we utilize terahertz (THz) spectroscopy to study phonon…
To date, the intrinsic thermal conductivity tensor of bulk black phosphorus (BP), an important 2D material, is still unknown, since recent studies focus on BP flakes not on bulk BP. Here we report the anisotropic thermal conductivity tensor…
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
We have carried out temperature-dependent x-ray diffraction and Raman scattering experiments on powder $Cs_3Bi_2Br_9$. Trigonal to monoclinic structural transition at around 95 K is discussed and shown to be driven by the softening of the…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…