相关论文: Half-metallic compositional ranges for selected He…

Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…

The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with the…

Random forest (RF) regression model is used to predict the lattice constant, magnetic moment and formation energies of full Heusler alloys, half Heusler alloys, inverse Heusler alloys and quaternary Heusler alloys based on existing as well…

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of…

We present electrical transport data for single-crystalline Co$_2$FeSi which provide clear-cut evidence that this Heusler compound is truly a half-metallic ferromagnet, i.e. it possesses perfect spin-polarization. More specifically, the…

The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…

In this paper, we investigate the half-metallicity of Heusler alloys Fe2Co1-xCrxSi by first principles calculations and anisotropy magnetoresistance measurements. It is found that, with the increase of Cr content x, the Fermi level of…

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and…

The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural…

For the study of ferromagnetic materials which are compatible with group-IV semiconductor spintronics, we demonstrate control of the ferromagnetic properties of Heusler-alloys Fe_3-xMn_xSi epitaxially grown on Ge(111) by tuning the Mn…

Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE)…

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…

XX'YZ equiatomic quaternary Heusler alloys (EQHA's) containing Cr, Al, and select Group IVB elements ($\textit{M}$ = Ti, Zr, Hf) and Group VB elements ($\textit{N}$ = V, Nb, Ta) were studied using state-of-the-art density functional theory…

Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX 0 YZ (X, X 0 , and Y are transition metal elements without Tc, and Z…

Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…

High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic…

Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…

Six half-metallic ferromagnets X0.75Y0.25C (X=Si, Ge, Sn and Y =Ca and Sr) with zinc-blende structure, resulting from alkaline-earth (Ca, Sr) substitution for X, are predicted based on the density functional theory. The calculated total…

Using a well-focused soft X-ray synchrotron radiation beam, angle-resolved photoelectron spectroscopy was applied to a full-Heusler-type Co$_2$MnGe alloy to elucidate its bulk band structure. A large parabolic band at the Brillouin zone…