Local magnetic structure in fully and partially ordered V${}_2$$X$Al Heusler alloys ($X$=Cr, Mn, Fe, Co, Ni)

Abstract

Multicomponent Heusler alloys exhibit various magnetic properties arising from their diverse atomic compositions and crystal structures. Identifying the general physical principles that govern these behaviors is essential for advancing their potential in spintronic applications. In this work, we combine density functional theory with atomistic Monte Carlo simulations to investigate the magnetic ground states, finite-temperature magnetic transitions, and electronic structures of fully-ordered $L{2}_1$-, $XA$-type, and partially-ordered V${}_{2}X$Al ($X=$ Cr, Mn, Fe, Co, Ni) Heusler alloys. We propose the concept of magnetic motifs, defined as V-$X$-V triangular pathway connected by the nearest-neighbor (NN) exchange interactions $J_{\mathrm{V}-X}$. Within this framework, the magnetic ground states and transition temperatures across the V${}_{2}X$Al family can be consistently understood. The magnetic order is primarily governed by the NN $J_{\mathrm{V}-X}$ interactions in the triangular motifs, while the transition temperatures are additionally influenced by $J_{X-X}$ couplings. Furthermore, the magnetic motifs are still proven to be effective in our calculations on partially-ordered V${}_2$$X$Al alloys from $L{2}_1$ to $XA$-type structures. Our results suggest that the concept of magnetic motifs provides a unifying principle for understanding magnetic ordering in V-based Heusler alloys and could serve as a candidate guide for exploring magnetism and designing advanced spintronic materials in a broader class of Heusler systems.

References in corpus (24)

• Spintronics: Fundamentals and applications
• Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Half-metallic ferromagnets: From band structure to many-body effects
• Geometric, electronic, and magnetic structure of Co${}_2$FeSi: Curie temperature and magnetic moment measurements and calculations
• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• Realization of spin gapless semiconductors: the Heusler compound Mn2CoAl
• A method for atomistic spin dynamics simulations: implementation and examples
• TB2J: a python package for computing magnetic interaction parameters
• Exchange interactions and temperature dependence of the magnetization in half--metallic Heusler alloys
• Role of the conduction electrons in mediating exchange interactions in Heusler alloys
• Electronic Structure, Local Moments and Transport in Fe_2VAl
• Antiferromagnetic Exchange Interactions in Ni${}_2$Mn${}_{1.4}$In${}_{0.6}$ ferromagnetic Heusler alloy
• Antiferromagnetism in Ru2MnZ (Z=Sn, Sb, Ge, Si) full Heusler alloys: effects of magnetic frustration and chemical disorder
• First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
• Exploration of all-3d Heusler alloys for permanent magnets: an ab initio based high-throughput study
• Adaptive modulation in Ni2Mn1.4In0.6 magnetic shape memory Heusler alloy
• FeRhCrSi: A new spin semimetal with room temperature spin-valve behavior
• High spin-polarization in a disordered novel quaternary Heusler alloy FeMnVGa
• Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn${}_{1-x}$Fe${}_x$Ru${}_2$Sn Heusler alloys
• Mechanism of magnetic phase transition in correlated magnetic metal: insight into itinerant ferromagnet Fe${}_{3-\delta }$GeTe${}_2$
• DFT+DMFT investigation of the magnetic phase transition in the itinerant ferromagnet Fe${}_3$GaTe${}_2$
• Doubly screened Coulomb correction approach for strongly correlated systems
• Electronic structures and magnetism in van der Waals flat-band material Ni${}_3$GeTe${}_2$