Unveiling the Impact of B-site Distribution on the Frustration Effect in Double Perovskite Ca2FeReO6 Using Monte Carlo Simulation and Molecular Field Theory

TL;DR

This study explores how B-site ion distribution affects frustration and spin glass behavior in Ca2FeReO6, using Monte Carlo simulations and molecular field theory to reveal key factors influencing magnetic properties.

Contribution

We developed a formula to quantify B-site ion distribution considering next-nearest neighbor interactions and analyzed its impact on frustration effects in double perovskite Ca2FeReO6.

Findings

Significant frustration occurs when 1<Zx(or Zy)<3 with Zx ≠ Zy.

Ground state magnetization varies with Zx and Zy.

Model applies to disordered perovskite and frustrated systems.

Abstract

This work systematically investigates the spin glass behavior of the double perovskite Ca2FeReO6. Building on previous studies, we have developed a formula to quantify the ions distribution at B-site, incorporating the next-nearest neighbor interactions. Employing molecular field theory and Monte Carlo simulations, the influence of various arrangements of two B-site ions on frustration effects was uncovered. B-site is segmented into a and b-site, defining the number of nearest neighbors from Fea to Feb (and vice versa) as Zx(Zy). The significant frustration effects occur when 1<Zx(or Zy)<3, with Zx is not equal to Zy and also when Zx(or Zy) ~ 3 while Zy(or Zx) ~ 4. All of these are reflected in the variations observed in ground state magnetization and the Thermal Energy Step relation to Zx and Zy. The model proposed in this work can be applied to most B-site disordered in perovskite systems and even to other chemically disordered in frustrated systems.