相关论文: Thermal conductivity in intermetallic clathrates: …
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Two-dimensional (2D) materials represented by graphene stand out in future electrical industry and have been widely studied. As a commonly existing factor in electronic devices, the electric field has been extensively utilized to modulate…
The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-1500 K. In pristine UN, temperature-dependent calculations…
Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Thermal transport properties bear a pivotal role in influencing the performance of phase change memory (PCM) devices, in which the PCM operation involves fast and reversible phase change between amorphous and crystalline phases. In this…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…
We investigate the electronic transport coefficients in unconventional superconductors at low temperatures, where charge and heat transport are dominated by electron scattering from random lattice defects. We discuss the features of the…
Vacancy-ordered halide double perovskites Cs$_2BX_6$ have recently attracted significant attention due to their intrinsically ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$), which is highly desirable for thermal insulation…
Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
We present a Raman scattering study of Ca$_2$RuO$_4$, in which we investigate the temperature-dependence of the lattice dynamics and the electron-phonon interaction below the metal-insulator transition temperature ({\it T}$_{\rm MI}$).…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
We report a detailed study of specific heat, electrical resistivity and thermal expansion in combination with inelastic neutron and inelastic X-ray scattering to investigate the origin of superconductivity in the two silicon clathrate…
Materials with an intrinsic (ultra)low lattice thermal conductivity (k$_L$) are critically important for the development of efficient energy conversion devices. In the present work, we have investigated microscopic origins of low k$_L$…
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)…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…