相关论文: Optimizing the interfacial thermal conductance at …

In numerous diluted magnetic semiconductor (DMS) systems, the competition takes place between the short-range antiferromagnetic (AF) superexchange interactions and the long-range Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling mediated by the…

The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…

The phonon thermal conductance of sub-nanometric vacuum gaps between two in-plane nanoribbons of two-dimensional materials (graphene and silicene) is analyzed using the atomistic Green's function method and by employing the Tersoff and…

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…

As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene…

We introduce a methodology for density-based topology optimization of non-Fourier thermal transport in nanostructures, based upon adjoint-based sensitivity analysis of the phonon Boltzmann transport equation (BTE) and a novel material…

The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a…

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…

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…

Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…

In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…

We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…

In this paper we develop the Non-Equilibrium Green's Function (NEGF) formalism for a dissipative molecular junction that consists of a central molecular system with one-dimensional electronic transport coupled to a phonon environment and…

Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…

Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to…

We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the…

We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…

We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…

Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…