Related papers: Pushing thermal conductivity to its lower limit in…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along…
Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure…
The anisotropy in electrical transport and thermal behavior of single crystalline R$_{2}$CoGa$_{8}$ series of compounds is presented. These compounds crystallize in a tetragonal structure with space gropup P4/mmm. The nonmagnetic…
The structural properties of the CaFe2As2 have been investigated by x-ray and neutron powder diffraction techniques as a function of temperature. Unambiguous experimental evidence is shown for coexistence of tetragonal and orthorhombic…
After the discovery of graphene, there have been tremendous efforts in exploring various layered two-dimensional (2D) materials for their potential applications in electronics, optoelectronics, as well as energy conversion and storage. One…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
This work relaxes the assumption of point particles prevalent in the study of thermal transport characteristics in $\Phi^4$ chains. The particles of the modified chain, henceforth termed as the $\Phi^{4C}$ chain, can collide with each…
The anisotropic electron transport in the (001) plane of sublimation-grown Cl$_{2}$-NDI (naphthalene diimide) single crystals is analysed over a temperature range between 175 K and 300 K. Upon cooling from room temperature to 175 K the…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
We report anomalous features in the normal-state resistivity of single crystalline Bi_2Sr_2CaCu_2O_8 whiskers near some characteristic temperature T* \~ 250 K. From these varied oxygen-doping samples, the resistance (R) was found to deviate…
The lattice dynamics of TiO$_2$ in the rutile crystal structure was studied by a combination of thermal diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. We experimentally confirm the existence of an…
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
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…
From next generation gas turbines to scavenging waste heat from car exhausts, finding new materials with ultra-low thermal conductivity ($\kappa$) has the potential to lead to large gains in device efficiency. Crystal structures with…