Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

Abstract

Vacancy-ordered double perovskites (DPs) are emerging materials for spintronics due to their stable structures and non-toxic properties. In this study, we conducted a comprehensive investigation into the role of 4d electrons in Tc to understand their impact on the ferromagnetic properties of K₂TcY₆ (Y = Cl, Br). We have employed a modified Back and Johnson potential to assess electronic and magnetic characteristics and utilized the BoltzTraP code to investigate thermoelectric effects. Experimental lattice constants confirmed the presence of stable structures and formation energy estimates affirmed their thermodynamic stability. The Heisenberg model and density of electron states (DOS) at the Fermi level provides insights into Curie temperature and spin polarization. The presence of ferromagnetism is evident in the density of states, reflecting the transition of electron spins that support the exchange mechanism. The study delves into how electron functionality influences the control of ferromagnetism, considering exchange constants, exchange energies, hybridization process and the crystal field energies. Moreover, the exploitation of magnetic moments from Tc to K and Cl/Br sites takes precedence in driving ferromagnetism by exchanging electron spins rather than forming magnetic clusters. Additionally, to explore the optical characteristics of the compounds, we investigated their optical absorption, dielectric constants and refractive index within the energy range of 0–10 eV, ensuring absorption across both the visible and ultraviolet regions. Finally, we delve into the impact of the thermoelectric effect on both thermoelectric performance and spin functionality, taking into account factors such as the Seebeck coefficient, power factor, and electronic conductivity.