Related papers: Anharmonicity strongly enhancing thermal interface…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
We take an ordered, anharmonic crystal in the form of slab geometry in three dimensions. Apart from attaching baths of Langevin type to the extreme surfaces, we also attach baths of same type to the intermediate surfaces of the slab to…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
Commonly, thermal transport properties of one-dimensional systems are found to be anomalous. Here, we perform a numerical and theoretical study of the $\beta$-FPUT chain, considered a prototypical model for one-dimensional anharmonic…
The abrupt loss of mechanical stability of two-dimensional graphene-type crystals at a certain transition temperature is described. At this temperature, the graphene state with practically zero-speed bending sound and developed bending…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
AlN-GaN heterostructures are central to high-power and high-frequency electronics, including RF devices, power converters, and AI accelerators. An intermediate Al1-xGaxN (AlGaN) layer is often present, either unintentionally during growth…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Following the nonequilibrium Green's function formalism we study the thermal transport in a composite chain subject to a time-dependent perturbation. The system is formed by two finite linear asymmetric harmonic chains subject to an on-site…
The observation of a two dimensional electron gas (2DEG) (1, 2), superconductivity (3, 4), magnetic effects (5) and electronic phase separation (6-8) at the interfaces of insulating oxides, especially LaAlO3/SrTiO3, has further enhanced the…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
This paper proposes an efficient boundary-integral based "windowed Green function" methodology (WGF) for the numerical solution of three-dimensional electromagnetic problems containing dielectric waveguides. The approach, which generalizes…
We demonstrate theoretically that interface engineering can drive Germanium, one of the most commonly-used semiconductors, into topological insulating phase. Utilizing giant electric fields generated by charge accumulation at GaAs/Ge/GaAs…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
We propose general topological order parameters for interacting insulators in terms of the Green's function at zero frequency. They provide an unified description of various interacting topological insulators including the quantum anomalous…