Related papers: Half-Heusler thermoelectric materials: NMR studies
Nuclear matrix elements (NMEs) for two-neutrino double-beta decay ($2\nu\beta\beta$) are studied in the framework of relativistic nuclear energy density functional (REDF). The properties of nuclei involved in the decay are obtained using…
Here, we investigate the thermoelectric properties of the marcasite-type compounds MSb$_2$ (M = Ta, Nb) in the temperature range of 310-730 K. These compounds were synthesized by a solid-state reaction followed by the spark plasma sintering…
Determination of the magnetic structure and confirmation of the presence or absence of inversion ($\mathcal{P}$) and time reversal ($\mathcal{T}$) symmetry is imperative for correctly understanding the topological magnetic materials. Here…
Ferromagnetic semiconductors (FMSs), which have the properties and functionalities of both semiconductors and ferromagnets, provide fascinating opportunities for basic research in condensed matter physics and device applications. Over the…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing non-quasiparticle states just above the Fermi level. In contrast to the spin-orbit coupling, a large asymmetric non-quasiparticle spectral…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and…
Spin caloritronics studies the interplay between charge-, heat- and spin-currents, which are initiated by temperature gradients in magnetic nanostructures. A plethora of new phenomena has been discovered that promises, e.g., to make wasted…
A review of theoretical and experimental studies of the electronic structure, electronic and magnetic properties of various systems of Heusler alloys in the states of a half-metallic ferromagnet, a spin gapless semiconductor, and a…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
FeNbTe$_{2}$, long known as a van der Waals metallic system, has recently been resynthesized and shown to exhibit ferromagnetic order. In this study, using first-principles density functional theory (DFT), we aim to provide a deeper insight…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…
Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these…
Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the…
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…
High-temperature superconductivity in Fe-based pnictides and chalcogenides has been one of the most significant recent discoveries in condensed matter physics and has attracted remarkable attention in the last decade. These materials are…
Defective half-Heusler systems X(1-x)YZ with large amounts of intrinsic vacancies, such as Nb(1-x)CoSb, Ti(1-x)NiSb and V(1-x)CoSb, are a group of promising thermoelectric materials. Even with high vacancy concentrations they maintain the…
Anomalous magnetic and electronic properties of the half-metallic ferromagnets (HMF) have been discussed. The general conception of the HMF electronic structure which take into account the most important correlation effects from…
The magnetic properties and transition from an antiferromagnetic (AFM) to a ferromagnetic (FM) state in semi Heusler alloys Cu1-xNixMnSb, with x < 0.3 have been investigated in details by dc magnetization, neutron diffraction, and neutron…