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

作　　者：H Kerrai N Zaim M Kerouad A Zaim 

机构地区：[1]Laboratoire de Physique des Matériaux et Modélisation des Systèmes(LP2MS),UnitéAssociée au CNRST-URAC:08,Moulay Ismail University,Faculty of Sciences,B.P.11201,Zitoune,Meknes,Morocco

出　　处：《Communications in Theoretical Physics》2024年第12期166-173,共8页理论物理通讯(英文版)

摘　　要：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.

关 键 词：DFT Monte Carlo simulation spintronic applications magnetic properties 

分 类 号：O469[理学—凝聚态物理]