Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3$d$ and 4$d$ elements

Abstract

Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X${}_2$X${}^{\prime }$Z, where X = Mn, Fe or Co; Z = Al or Si; and X${}^{\prime }$ changes along the row of 4$d$ transition metals. A comprehensive overview of these compounds, addressing the trends in structural, electronic, magnetic properties and Curie temperature is presented here along with the search for new materials for spintronics applications. A simple picture of hybridization of the $d$ orbitals of the neighboring atoms is used to explain the origin of the half-metallic gap in these compounds. We show that arrangements of the magnetic atoms in different Heusler lattices are largely responsible for the interatomic exchange interactions that are correlated with the features in their electronic structures as well as possibility of half-metallicity. We find seven half-metallic magnets with 100\% spin polarization. We identify few other compounds with high spin polarisation as "near half-metals" which could be of potential use in applications as well. We find that the major features in the electronic structures remain intact if a 3$d$ X${}^{\prime }$ constituent is replaced with an isoelectronic 4$d$, implying that the total number of valence electrons can be used as a predictor of half-metallic nature in compounds from Heusler family.

arXiv commentSupplementary material is available on request

References in corpus (14)

• Half-metallic ferromagnets: From band structure to many-body effects
• Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys
• Investigation of Co${}_2$FeSi: The Heusler compound with Highest Curie Temperature and Magnetic Moment
• High spin polarization in epitaxial films of ferrimagnetic Mn3Ga
• Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi Heusler alloy
• Half-Metallic Ferrimagnetism in Mn_2VAl
• A new spin gapless semiconductor: quaternary Heusler CoFeCrGa alloy
• Guidelines for understanding cubic manganese-rich Heusler compounds
• Large Noncollinearity and Spin Reorientation in the Novel Mn2RhSn Heusler Magnet
• Computational Investigation of Inverse-Heusler compounds for Spintronics Applications
• $Ab$ $intito$ study on some new spin-gapless semiconductors: The Zr-based quanternary Heusler alloys
• High spin polarization and large spin splitting in equiatomic quaternary CoFeCrAl Heusler alloy
• Electronic structure, magnetism and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys
• New iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties

Cited by in corpus (3)

• Half-metallic Ferromagnets, Spin Gapless Semiconductors, and Topological Semimetals Based on Heusler Alloys
• Magnetic States and Electronic Properties of Manganese-Based Intermetallic Compounds Mn${}_2$YAl and Mn${}_3$Z (Y = V, Cr, Fe, Co, Ni; Z = Al, Ge, Sn, Si, Pt)
• Ab-initio study of electronic and magnetic properties of Mn${}_2$RuZ/MgO (001) heterojunctions (Z= Al, Ga, Si, Ge)