Magnetic and electronic properties of double perovskite Sr2CrMoO6 for spintronic applications: insights from first-principles and Monte Carlo approaches

Abstract In this work, we studied the electronic and magnetic properties of the double perovskite Sr 2 CrMoO 6 using ab initio calculations with generalized gradient approximation (GGA) and Monte Carlo (MC) simulations. The compound has two magnetic sublattices: one occupied by Mo 5+ with spin ( S = 1 2 ) and the other by Cr 3+ with spin ( σ = 3 2 ). The results showed half-metallic behavior with a total magnetic moment of 2.0 μ B . Using Monte Carlo simulations, we investigated the phase transitions and observed interesting phenomena such as a critical endpoint and both second-order and first-order phase transitions. Additionally, the results revealed compensation points for specific values of the crystal field.