相关论文: Thermal conductivity of 3C-SiC from configuration …
For half a century after the discovery of superconductivity, materials exploration for better superconductors proceeded without knowledge of the underlying mechanism. The 1957 BCS theory cleared that up: the superconducting state occurs due…
Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the…
We investigate the thermal conductivity of the classical Heisenberg spin chain coupled to a variety of phonon systems using a Green-Kubo approach as well as coupling to heat reservoirs. The decay of energy current correlations is power law…
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
Fundamental understanding of thermal transport in compounds with ultra-low thermal conductivity remains challenging, primarily due to the limitations of conventional lattice dynamics and heat transport models. In this study, we investigate…
Materials with complex inner structure can be challenging to characterize in an effective way. First, it is difficult to determine the representative volume for such a heterogeneous material. Second, the effective material parameters…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…
Silicon carbide (SiC) is an important semiconductor material for fabricating power electronic devices that exhibit higher switch frequency, lower energy loss and substantial reduction both in size and weight in comparison with its Si-based…
Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…
Insulating quantum magnets lie at the forefront both of fundamental research into quantum matter and of technological exploitation in the increasingly applied field of spintronics. In this context, the magnetic thermal transport is a…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
Recently, the discovery of room-temperature superconductivity (SC) was experimentally realized in the fcc phase of LaH$_{10}$ under megabar pressure. Specifically, the isotope effect of $T_{\rm c}$ was measured by the replacement of…
We explicitly consider both phonon energy shifts and broadening arising from both cubic and quartic anharmonicities, as well as diagonal/non-diagonal terms of heat flux operators in thermal conductivity. Our findings show that the strong…
The microscopic origin of the large negative thermal expansion of cubic scandium trifluorides (ScF3) is investigated by performing a set of anharmonic free-energy calculations based on density functional theory. We demonstrate that the…
We studied the thermal conductivity of graphene phononic crystal (GPnC), also named as graphene nanomesh, by molecular dynamics simulations. The dependences of thermal conductivity of GPnCs on both length and temperature are investigated.…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…