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

Abstract

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 ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>S</mml:mi> <mml:mo>=</mml:mo> <mml:mstyle displaystyle="false"> <mml:mfrac> <mml:mrow> <mml:mn>1</mml:mn> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:mfrac> </mml:mstyle> </mml:math> ) and the other by Cr 3+ with spin ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>σ</mml:mi> <mml:mo>=</mml:mo> <mml:mstyle displaystyle="false"> <mml:mfrac> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:mfrac> </mml:mstyle> </mml:math> ). 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.