Related papers: Long-term stability of phase-separated Half-Heusle…
Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be…
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and open up the doors in searching new…
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
Since the discovery of superconductivity in a high-entropy alloy (HEA) Ti-Zr-Nb-Hf-Ta in 2014, the community of superconductor science has explored new HEA superconductors to find the merit of the HEA states on superconducting properties.…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
The efficiency of energy conversion in thermoelectric generators (TEGs) is directly proportional to electrical conductivity and Seebeck coefficient while inversely to thermal conductivity. The challenge is to optimize these interdependent…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
The discovery of topological phases has introduced a new dimension to materials science. Three-dimensional (3D) topological insulators (TIs) are a remarkable class of matter that is insulating in the bulk while hosting conductive…
Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic…
Recently, Fang et al. have predicted a high ZT of 1.54 in TaSbRu alloys at 1200 K from first-principles without considering spin-orbit interaction, accurate electronic structure, details of phonon scattering, and energy-dependent holes…
We report a study of the magnetic and electronic properties of the non-centrosymmetric half-Heusler antiferromagnet HoPdBi ($T_N = 2.0$ K). Magnetotransport measurements show HoPdBi has a semimetallic behaviour with a carrier concentration…
By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of…
We coupled first principles calculations and the quasiharmonic approximation combined with experiments (X-Ray diffraction and dilatometry measurements) to determine the thermal properties of NiTiSn (half-Heusler) and Ni2TiSn (Heusler)…
Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compounds, designed and discovered by means of high-throughput…
Semiconductor nanostructures hold great promise for high-efficiency waste heat recovery exploiting thermoelectric energy conversion, a technological breakthrough that could significantly contribute to providing environmentally friendly…
We report here metal to insulator transition, colossal Seebeck coefficient and ultralow thermal conductivity (0.0057th of its bulk value, significantly smaller than many well-known thermoelectric materials and silicon, showing potential…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
In this paper we study a model for phase separation and damage in thermoviscoelastic materials. The main novelty of the paper consists in the fact that, in contrast with previous works in the literature (cf., e.g., [C. Heinemann, C. Kraus:…
This work presents a comprehensive investigation of the HH alloy PdCrAs using first - principles methods, highlighting its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We employed…
The thermoelectric and transport properties of a Fe3O4/SiO2/p-Si(100) heterostructure have been investigated between 100 and 300 K. Both Hall and Seebeck coefficients change sign from negative to positive with increasing temperature while…