Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Abstract

Lately, the Heusler alloys have been gained an enormous technological attention due to their half‐metallic ferromagnets (HMFs) behavior making them technologically promising for spintronics devices. Herein, we have investigated by means of the linearized augmented plane wave method within full potential for determining several physical properties of the new hypothetical Ti‐based quaternary Heusler alloy RhZrTiAl. The ground‐state properties and magnetic stability revealed that the compound was ferromagnetic material and crystallizes in Type I structure. The formation energy and transition pressure from stable to metastable phase were determined meticulously and revealed that the studied compound, has a stable structure at high pressure, could be synthesized experimentally. The elastic constants and the related mechanical properties were investigated and divulged that this compound was stable against any elastic deformations, which classified it as an anisotropic ductile material. The HMF behavior, with the presence of the strong p‐d hybridization, has been strongly confirmed from the magneto‐electronic calculations. Furthermore, the thermoelectric response was evaluated and categorized the investigated compound as a good thermoelectric material due to the high figure of merit, large Seebeck coefficient and low electronic part of thermal conductivity. The curve of DOS as a function of temperature divulged that the half metallic behavior was conserved at high temperature. The present detailed study made this compound as a potential candidate for spintronics thermoelectric devices.

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

“…The calculated values of the lattice constant using GGA functional for other similar QHAs, with cubic crystal structure containing Fe, Ru, Si, Ge as constituent elements, have similar lattice constant in the range of 5.7–6.3 Å [39,60–73] . However, the electronic structure shows different features including metallic, semi‐metallic, half‐metallic, and semiconductors with a large variation in the value of band gaps and magnetic moments [39] .…”

“…It is in the range of the lattice constants experimentally observed for comparable QHAs such as CoRhMnGe (a 0 = 5.89 Å), CoRhMn-Ga (a 0 = 5.976 Å), CoRhMnSn (a 0 = 6.149 Å), CoRhMnSb (a 0 = 6.048 Å). [90,91] The calculated values of the lattice constant using GGA functional for other similar QHAs, with cubic crystal structure containing Fe, Ru, Si, Ge as constituent elements, have similar lattice constant in the range of 5.7-6.3 Å [39,[60][61][62][63][64][65][66][67][68][69][70][71][72][73] . However, the electronic structure shows different features including metallic, semi-metallic, half-metallic, and semiconductors with a large Table 1.…”

“…For example, cobalt‐based QHAs with half‐metallic/semiconducting electronic structures have been reported [55–60] . Half‐metallic QHAs have also been proposed for their promising electronic, magnetic, and thermoelectric properties due to their high power factors [55–63] …”

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

“…The addition of a fourth element can stabilize the crystal structure, prevent defects and phase transformations, and improve the overall material stability. This increased stability is critical in harsh environments, such as high-temperature or high-pressure conditions [ 12 ]. Overall, the significance of quaternary alloy systems lies in their unique properties, versatility, and tunability.…”

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler

“…Moreover, the temperature effect has a significant influence on their structural distortion, for example, at 0.77 K the noncentrosymmetric half Heusler compound YPtBi exhibits a superconductivity behavior [7]. However, the high Curie temperature of these materials confirms their application in spintronic devices [8]. Last but not least, their range temperature is due to their semiconductor behavior and the large Seebeck coefficient makes them as a good candidate for application in the thermoelectric field.…”