相关论文: Phonon Collapse and Second-Order Phase Transition …

The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…

Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…

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 quasi-skutterudite superconductor La$_3$Co$_4$Sn$_{13}$ undergoes a phase transition at $T^*=152$ K. By measuring the temperature dependence of heat capacity, electrical resistivity, and the superlattice reflection intensity using…

The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

We report an anomalous temperature-induced transition in thermal conductivity in germanene monolayer around a critical temperature $T_c = 350 \, \text{K}$. Equilibrium molecular dynamics simulations reveal a transition from $\kappa \sim…

Three-dimensional layered Mg$_3$Bi$_2$ has emerged as thermoelectric material due to its high cooling performance at ambient temperature, which benefits from its low lattice thermal conductivity and semimetal character. However, the…

One-dimensional particle chains are fundamental models to explain anomalous thermal conduction in low-dimensional solids like nanotubes and nanowires. In these systems the thermal energy is carried by phonons, i.e. propagating lattice…

In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…

High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…

Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…

To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phonon interaction on its electronic and transport properties.…

We have studied the effects of phonon-boundary scattering on the thermal transport in topological Kondo insulator, SmB$_6$. The studies have been performed by using the $3\omega$ method in the temperature range 300K - 3K. We show that the…

We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…

In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…

Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…

We report an observation of metal-insulator transition in a thin film of SnSe$_2$. The room-temperature carrier concentration of SnSe$_2$ film was increased by electrostatic doping to 1.14$\times$ 10$^{13}$ cm$^{-2}$. A crossover from…

The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…

Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…