相关论文: Anharmonicity strongly enhancing thermal interface…
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…
Thermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G)…
Using a path integral approach and bosonization, we calculate the low energy asymptotics of the one particle Green's function for a ``magnetically incoherent'' one dimensional strongly interacting electron gas at temperatures much greater…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
We develop a Green's function formalism for spin transport through heterostructures that contain metallic leads and insulating ferromagnets. While this formalism in principle allows for the inclusion of various magnonic interactions, we…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
We extend concepts from microwave engineering to thermal interfaces and explore the principles of impedance matching in 1D. The extension is based on the generalization of acoustic impedance to non linear dispersions using the contact…
The symmetry of the interparticle interaction potential (IIP) plays a critical role in determining the thermodynamic and transport properties of solids. This study investigates the isolated effect of IIP asymmetry on thermalization.…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
Through the integration of the power spectral density, we obtain temperature profiles of both multi-segment harmonic and anharmonic systems, showing the presence of an anomalous negative temperature gradient inside the interfacial segment.…
Epitaxial semiconductor-superconductor heterostructures are promising as a platform for gate-tunable superconducting electronics. Thus far, the superconducting properties in such hybrid systems have been predicted based on simplified…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…
The electron transport though ferromagnetic metal-superconducting hybrid devices is considered in the non-equilibrium Green's function formalism in the quasiclassical approximation. Attention if focused on the limit in which the exchange…
The role of anharmonicity on superconductivity has often been disregarded in the past. Recently, it has been recognized that anharmonic decoherence could play a fundamental role in determining the superconducting properties (electron-phonon…
Recent experimental advances probing coherent phonon and electron transport in nanoscale devices at contact have motivated theoretical channel-based analyses of conduction based on the nonequilibrium Green's function formalism. The…