Abstract

This study examines the structural stability, electronic, and magnetic properties of off-stoichiometric Zn$_2$Ru$_{1−x}$A$_x$Mn Heusler alloys (with, A = Ti, Mn, Co, Zr, and Rh) using first-principles calculations. We find that the L21 phase is more stable than the XA phase across both ordered and disordered configurations. The variations in lattice parameters with off-stoichiometry are attributed to the atomic radii of the dopants. Our results indicate that Zn2Ru1−xAxMn alloys exhibit ferromagnetic metallic behavior, driven primarily by Mn-Mn, Ru-Mn, and A-Mn exchange interactions. These interactions are further analyzed to calculate the Curie temperature using the mean-field approximation. The Curie temperature for Zn$_2$RuMn is found to be approximately 300 K, which increases to 428 K upon Co doping. Our findings suggest that doping provides a means to control the Curie temperature, offering substantial potential for applications in room-temperature magnetocaloric materials and shape memory alloys. This tunability enhances the functional versatility of these alloys, making them promising candidates for future technological applications.

Karunakaran M

Research Scholar

My research focuses on exploring the electronic and magnetic properties of disordered Heusler alloys.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

My research interests include Computational Physics, disordered materials and thermodynamics.