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 compou...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 Mo5+with spin(S=1/2)and the other by Cr^(3+)with spin(σ=3/2)The results showed halfmetallic behavior with a total magnetic moment of 2.0μB.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.展开更多
文摘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 Mo5+with spin(S=1/2)and the other by Cr^(3+)with spin(σ=3/2)The results showed halfmetallic behavior with a total magnetic moment of 2.0μB.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.
