相关论文: An Enormous Class of Double Half-Heusler Compounds…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…

The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…

Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…

Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…

Compressed hydrogen-rich compounds have received extensive attention as appealing contenders for superconductors, and further challenges are maintaining the stability and superconductivity of hydrides at lower pressures. In this work, we…

YPtBi, a topological semimetal with very low carrier density, was recently found to be superconducting below $T_\mathrm{c} = 0.77$\,K. In the conventional theory, the nearly vanishing density of states around the Fermi level would imply a…

The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…

Superconducting resonators are widely used in many applications such as qubit readout for quantum computing, and kinetic inductance detectors. These resonators are susceptible to numerous loss and noise mechanisms, especially the…

In this study, we have reported electronic structure, lattice dynamics, and thermoelectric (TE) transport properties of a new family of pentanary substituted TiNiSn systems using the 18 valence electron count (VEC) rule. From our calculated…

We study the interatomic exchange interactions and Curie temperatures in half-metallic semi Heusler compounds NiCrZ (Z=P, Se, Te) and NiVAs. The study is performed within the framework of density functional theory. The calculation of…

The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…

Decoupling charge and heat transport is essential for optimizing thermoelectric materials. Strategies to inhibit lattice-driven heat transport, however, also compromise carrier mobility, limiting the performance of most thermoelectrics,…

Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics…

In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the…

XYZ half-Heusler phases are often described as a XZ rock salt sublattice with an interstitial Y atom. However, transport across a solid solution between rock salt and half-Heusler structures has not previously been studied. In this paper,…

Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…

The thermoelectric (TE) properties of quaternary Heusler alloys (CoX'ZrAl; X'= V, Fe, Ir) are studied in the framework of Density Functional Theory and Boltzmann Transport Theory. The compound CoVZrAl is found to be semiconducting and the…

High-entropy alloys (HEA) form through the random arrangement of five or more chemical elements on a crystalline lattice. Despite the significant amount of resulting compositional disorder, a subset of HEAs enters a superconducting state…

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in…