Prediction of structural, electronic and magnetic properties of full Heusler alloys Ir2YSi (Y = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) via first-principles calculation

Abstract

First principles electronic structural calculation of full Heusler alloys Ir2YSi (Y= Sc to Ni) in the L21 (Cu2MnAl) and Xa (Hg2CuTi) structures have been studied using full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). From the total energy calculations, it has been observed that all these alloys are stable in L21 structure than Xa structure and also it is found that the alloys Ir2YSi (Y =V to Co) are ferromagnetically stable whereas the Ir2YSi (Y = Sc, Ti, and Ni) alloys are non-magnetic in their stable L21 structure. Spin polarized band structure calculations reveal that in Ir2YSi (Y= V to Co) alloys there is spin splitting of energy states around the Fermi level (EF) indicating ferromagnetism and moreover in Ir2YSi (Y = V, Cr, and Mn) alloys majority electrons have metallic behavior while minority electrons have semiconducting nature exhibiting half metallic ferromagnetic (HMF) nature. HMF property in Ir2YSi (Y = V, Cr, and Mn) alloys have been further confirmed from the integer total magnetic moment value of 3.0 µB, 4.0 µB and 5.0 µB per formula unit respectively. Spin polarization mainly arises from the interaction between 3d electrons of V/Cr/Mn atom and 5d electrons of Ir atom. This strong d-d hybridization between the transition atoms like Ir and V/Cr/Mn composing Heusler alloys is essential for the formation of gap at the EF between the valence and conduction bands. Our results show that Ir2YSi (Y= V, Cr, and Mn) will be suitable for ferromagnetic and spintronics applications.

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

“…Heusler alloys can be divided into four main groups according to their valence electron numbers as half, full, inverse and quaternary Heusler alloys. Also, half Heusler alloys have the XYZ atom order, where X and Y represent the metals from the d‐block of the periodic table of the elements and Z symbolizes any non‐metallic p‐block member [2, 5–9]. The full Heusler alloys, however, have the X 2 YZ formula where X atom valence electrons are higher than the Y atom.…”

“…Inverse Heusler alloys also display X 2 YZ structure and the Y atom holds more valence electrons than X atoms obeying the Slater‐Pauling rule. In the last group, quaternary Heusler alloys have XX'YZ atoms with the X > X′ > Y valence electron sequence [1–9]. Depending on their compositions, Heusler alloys exhibit desired advantages i.e., superconductivity, heavy fermion behavior, thermoelectricity, high‐magnetic moments, high‐magnetic anisotropy, etc.…”

“…Including both former experimental and theoretical inquiries [2,[5][6][7][8][9], the existing literature does not still report any detailed research regarding Sc 2 NiZ Heusler alloys even though they were first introduced in 2019 [10]. We aim to end this shortage and contribute to the interested audience by analyzing the titled properties of Sc 2 NiZ Heusler alloys.…”