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Article
Nanophotonic control of thermal emission under extreme temperatures in air
Nanophotonic materials offer spectral and directional control over thermal emission, but in high-temperature oxidizing environments, their stability remains low. This limits their applications in technologies ...
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Article
Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide
Lattice distortion in high-entropy alloys is postulated to have major effects on their thermophysical properties. There are limited studies that have looked at the effect of lattice distortion on entropy-stabi...
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Article
Open AccessSemi-metals as potential thermoelectric materials
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a band gap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In thi...
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Article
Open AccessHigh-Performance Solid-State Thermionic Energy Conversion Based on 2D van der Waals Heterostructures: A First-Principles Study
Two-dimensional (2D) van der Waals heterostructures (vdWHs) have shown multiple functionalities with great potential in electronics and photovoltaics. Here, we show their potential for solid-state thermionic e...
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Article
Open AccessThermal management and non-reciprocal control of phonon flow via optomechanics
Engineering phonon transport in physical systems is a subject of interest in the study of materials, and has a crucial role in controlling energy and heat transfer. Of particular interest are non-reciprocal ph...
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Chapter
Introduction
Although categorized as an engineering field which normally studies artificial materials, metallurgy has also treated natural objects in its long history. Metallurgy and Alchemy, which are the basis of present...
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Chapter
Tight-Binding Methods
Despite recent major developments in algorithms and computer hardware, the simulation of large systems of particles by ab initio methods is still limited to about a hundred particles. For treating larger syste...
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Chapter
Monte Carlo Methods
Nature is composed of gross assemblies of huge numbers of atoms and molecules showing a wide variety of phenomena according to the way how they are assembling. The macroscopic behaviors of such systems are rat...
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Chapter
Ab Initio Methods
In fields such as materials science, electronics, mechanical engineering and bioscience, not physics and chemistry, the keywords “first principles” and “ab initio” have been widely used recently. The princ...
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Chapter
Empirical Methods and Coarse-Graining
In the previous two chapters, we learned that atomistic- and electronic-scale simulations can be performed by means of ab initio methods or semi-empirical methods such as a tight-binding method. However, we le...
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Chapter
Quantum Monte Carlo (QMC) Methods
Since Metropolis’s , the Monte Carlo method has been applied not only to various statistical problems of classical systems, but also to many quantum mechanical systems. In this chapter, we briefly describe ...
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Article
Transition from near-field thermal radiation to phonon heat conduction at sub-nanometre gaps
When the separation of two surfaces approaches sub-nanometre scale, the boundary between the two most fundamental heat transfer modes, heat conduction by phonons and radiation by photons, is blurred. Here we d...
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Article
Abundance of Nanoclusters in a Molecular Beam: The Magic Numbers for Lennard-Jones Potential
We review the theory behind abundance of experimentally observed nanoclusters produced in beams, aiming to understand their magic number behavior. It is shown how use of statistical physics, with certain assum...
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Article
Hydrodynamic phonon transport in suspended graphene
Recent studies of thermal transport in nanomaterials have demonstrated the breakdown of Fourier’s law through observations of ballistic transport. Despite its unique features, another instance of the breakdown...
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Article
Resonant bonding leads to low lattice thermal conductivity
Understanding the lattice dynamics and low thermal conductivities of IV–VI, V2–VI3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link betwee...
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Article
Open AccessEffect of Nanoparticles on Electron and Thermoelectric Transport
Recent experimental results have shown that adding nanoparticles inside a bulk material can enhance the thermoelectric performance by reducing the thermal conductivity and increasing the Seebeck coefficient. I...
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Article
Enhanced Cooling in Doped Semiconductors Due to Nonlinear Peltier Effect
Thermoelectric coefficients become a function of the applied field and temperature gradient if the latter become large enough. So in analyzing device performance in this regime accurately, it is important to i...
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Article
Oscillator strength calculations in color centers of diamond and the role of spin
A generalized Hubbard model based on a molecular approach is used to calculate many electron wavefunctions of diamond vacancies. We have calculated the oscillator strength of the dipole transition rates from t...
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Article
Electronic properties of magnetically doped nanotubes
Effect of do** of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization...
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Chapter
Ab Initio Computer Simulations on Microclusters: Structures and Electronic Properties
Computer simulations have been playing an important role in understanding the evolution of structure, thermodynamic behaviour, and other physicochemical properties of clusters. These studies have complemented ...
