相关论文: Two-dimensional ferroelectric crystal with tempera…
The lattice thermal conductivity (LTC) of Ga$_2$O$_3$ is an important property due to the challenge in the thermal management of high-power devices. We develop machine-learned neuroevolution potentials for single-crystalline…
The low-temperature thermal conductivity (\kappa) of GdFeO_3 single crystals is found to be strongly dependent on magnetic field. The low-field \kappa (H) curves show two "dips" for H \parallel a and only one "dip" for H \parallel c, with…
Peierls-Boltzmann transport equation, coupled with third-order anharmonic lattice dynamics calculations, has been widely used to model lattice thermal conductivity ($\kappa_{l}$) in bulk crystals. However, its application to materials with…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
Superatomic compounds, composed of atomic clusters interwoven by weak chemical bonds exhibit large anharmonicity vibrations, are excellent candidates for ultralow thermal conductivity (\k{appa}) materials. However, growing bulk superatomic…
We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…
We measure the thermal conductivity ($\kappa$) of individual InAs nanowires (NWs), and find that it is 3 orders of magnitude smaller than the bulk value in the temperature range of 10 to 50 K. We argue that the low $\kappa$ arises from the…
We investigate the microscopic mechanism of ultralow lattice thermal conductivity ($\kappa_l$) of TlInTe$_2$ and its weak temperature dependence using a unified theory of lattice heat transport that considers contributions arising from the…
In molecular-based quantum-spin-liquid candidate EtMe$_3$Sb[Pd(dmit)$_2$]$_2$ with two-dimensional $S$=1/2 triangular lattice, a finite residual linear term in the thermal conductivity, $\kappa_0/T\equiv\kappa/T (T \rightarrow 0)$, has been…
Diminution of the thermal conductivity is a crucial aspect in thermoelectric research. We report a systematic and significant reduction of the cross-plane thermal conductivity in a model system consisting of DC sputtered TiNiSn and HfNiSn…
The emergence of symmetry-breaking orders such as ferromagnetism and the weak interlayer bonding in van der Waals materials, offers a unique platform to engineer novel heterostructures and tune transport properties like thermal…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Lattice thermal conductivities (LTCs) of \alpha-, \beta-, and \gamma-Si$_3$N$_4$ single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon…
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…
Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low…
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we systematically investigate the lattice thermal conductivity…
We propose a first-principles model of minimum lattice thermal conductivity ($\kappa_{\rm L}^{\rm min}$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic…