First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

Abstract

FeCrYZ (Y = Ti, Zr, & Hf and Z = Sn, and Sb) quaternary Heusler alloys for data storage, energy conversion and optoelectronics applications.

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

“…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.…”

“…[67,68] Some QHAs have also come into view as potential thermoelectric candidates on the basis of theoretical studies. [69] Though there are numerous options for selecting elements to propose novel QHAs, FeÀ Si-based Heusler alloys are particularly attractive due to their cheap, non-toxic, and earth plentiful nature, and their robust chemical and thermal stability. [70][71][72] In addition, the formation of hybridized Fe 3d-Si 3p electronic states near the Fermi level should make them suitable for reasonable transport properties.…”

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties

“…Recent research reports have also revealed a multitude of physical phenomena associated with these Heusler alloys, including ferroelectricity, ferromagnetism, and ferroelasticity, attributed largely to their multifunctional properties. As a result, these alloys are continually drawing significant interest in a wide range of fields, including spintronics, 3,4 optoelectronics (such as sensors, magnetoresistors, photovoltaic detectors, and light-emitting diodes), thermoelectronics, 5,6 shape memory applications, 2,7 piezoelectric semiconductors, 3,8 topological insulators, 4,9 and superconductivity. 10,11 Additionally, they offer distinct advantages over conventional electronic devices based on standard semiconductors, owing to the added spin degree of freedom, resulting in benefits such as enhanced data processing speed, increased integration densities, and reduced power consumption.…”

CoMnCrGa: a novel ferromagnetic material with high spin-polarization for room temperature spintronics

“…[14][15][16][17] As a result of this substitution, the crystal structure transforms to a lower symmetry space-group, where the 8c site in the Fm% 3m space group splits into 4c and 4d sites in the F% 43m space group. Recently, quaternary Heusler alloys attracted a lot of attention from the research community due to their HMF, [18][19][20][21][22] spingapless semiconductors, [23][24][25][26][27][28] spin-semimetal, 29 spin glass, 30 re-entrant spin glass 31 and bipolar magnetic semiconducting properties. 32 However, the structural disorder, which is quite inherent for Heusler alloys, is known to have a significant impact on the magnetic as well as the electronic structure.…”

“…It makes sense that in order to preserve the halfmetallic ferromagnetic properties, either the compound must be synthesized without defects or one must find compounds where the properties are resilient to disorder. However, it is crucial to note that while theoretical predictions are promising, 22,[34][35][36][37][38][39] there are many more factors that must be considered before the experimental realizations of materials that can have potential for technological applications. Additionally, many of the predicted systems do not even form in a single phase, and to the best of our knowledge, only a few such compounds have been experimentally realized so far.…”