Abstract
Abstract In this work, we studied the electronic and magnetic properties of the double perovskite Sr2CrMoO6 using ab initio calculations with Generalized Gradient Approximation (GGA) and Monte Carlo (MC) simulations. The compound has two magnetic sublattices: one occupied by Mo5+ with spin (S = 1/2) and the other by Cr3+ with spin (σ = 3/2). The results showed half-metallic behavior with a total magnetic moment of 2.0 μB. 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.
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