相关论文: Screening Promising Thermoelectric Materials in Bi…
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport…
In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
The design of new applications, especially those based on heterogeneous integration, must rely on detailed knowledge of material properties, such as thermal conductivity (TC). To this end, multiple methods have been developed to study TC as…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Kapton HN films, adopted worldwide due to their superior thermal durability (up to 400 {\deg}C), allow the high temperature sintering of nanoparticle based metal inks. By carefully selecting inks and Kapton substrates, outstanding thermal…
We study time-harmonic Maxwell's equations in meta-materials that use either perfect conductors or high-contrast materials. Based on known effective equations for perfectly conducting inclusions, we calculate the transmission and reflection…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
Understanding anharmonicity is crucial for designing materials with desired lattice thermal conductivity. Designing a material descriptor that effectively captures anharmonicity while being cost-effective remains a significant challenge.…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Metallic hydrogen and hydride materials stand as promising avenues to achieve room-temperature superconductivity. Characterized by their high phonon frequencies and moderate coupling strengths, several high-pressure hydrides were…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon…
The emergence of high transition temperature (Tc) superconductivity in strongly correlated materials remains a major unsolved problem in physics. High-Tc materials, such as cuprates, are generally complex and not easily tunable, making…
Ternary half-Heusler compounds with widely tunable electronic structures, present a new platform to discover topological insulators. Due to time-consuming computations and synthesis procedures, the identification of new topological…
The Heavy Photon Search experiment (HPS) is searching for a new gauge boson, the so-called "heavy photon." Through its kinetic mixing with the Standard Model photon, this particle could decay into an electron-positron pair. It would then be…