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

• Published in: International journal of quantum chemistry Vol. 121; no. 12
• Main Author: Rached, Habib
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15-06-2021; Wiley Subscription Services, Inc
• Subjects: Alloys; Chemistry; DFT calculations; Elastic anisotropy; Elastic deformation; Elastic properties; Ferromagnetic materials; Figure of merit; Free energy; Heat of formation; Heusler alloys; High temperature; Magnetic properties; magneto‐electronic properties; Mathematical analysis; Mechanical properties; Metastable phases; Physical chemistry; Physical properties; Plane waves; Quantum physics; Quaternary alloys; Seebeck effect; Spintronics; Thermal conductivity; Thermoelectric materials; thermoelectric response; Thermoelectricity; Titanium; Transition pressure
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26647

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.
In this work, we report for the first time on various physical properties of the new hypothetical quaternary Heusler alloy RhZrTiAl using the DFT calculations in the framework of the DFT‐theory. It was found that this compound exhibits half‐metallic ferromagnetism with high spin polarization, which is conserved at high temperature. The electrical response at high temperature was evaluated and categorized the investigated compound as a good thermoelectric material. The maintaining of half‐metallic ferromagnetism at high temperature was disclosed by the calculated density of states as function of temperature.