Investigating the magnetic configuration of (LaMnO3)1/(SrTiO3)4, (LaMnO3)2/(SrTiO3)4, (LaMnO3)3/(SrTiO3)4 Superlattices using the Stoner-Wolfarth model

Journal of Chemical Reactivity and Synthesis

دوره 12، شماره 3، آذر 2022، صفحه 222-231   

نوع مقاله: Research Article

نویسندگان

Fatemeh Pirvand boori؛ Azadeh Aezami^*

Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran

چکیده

In this study, we survey electronic and magnetic configuration of (LaMnO₃)₁/(SrTiO₃)₄, (LaMnO₃)₂/(SrTiO₃)₄, (LaMnO₃)₃/(SrTiO₃)₄ superlattices based on density functional calculations (DFT+U) using Quantum-Espresso open source code. The Hubbard parameter has been calculated for the Mn and Ti atoms using a linear response approach. This parameter is 3.5 eV for LaMnO₃ and it is 4.98 eV for SrTiO₃, are in good agreement with the experimental results. The results of total and partial density of states calculations of the LaMnO₃ and SrTiO₃ compounds show that LaMnO₃ and SrTiO₃ compounds are insulator and antiferromagnetic and paramagnetic, respectively, but The 2DEG half-metallic observed in (LaMnO₃)₁/(SrTiO₃)₄, (LaMnO₃)₂/(SrTiO₃)₄, (LaMnO₃)₃/(SrTiO₃)₄ superlattices by inclusion of electron-electron correlations with U_Ti=4.98 eV and U_Mn=3.5 eV.  We used Stoner-Wolfarth model to investigate the magnetic configuration of (LaMnO₃)₁/(SrTiO₃)₈, (LaMnO₃)₂/(SrTiO₃)₈, (LaMnO₃)₃/(SrTiO₃)₈ superlattices.  The results of density of states show that (LaMnO₃)₁/(SrTiO₃)₈, (LaMnO₃)₂/(SrTiO₃)₈, (LaMnO₃)₃/(SrTiO₃)₈ superlattices are ferromagnetic and half-metallic that are in good agreement with the Stoner-Wolfarth results.

کلیدواژه‌ها

(LaMnO3) /(SrTiO3)؛ SuperLattice؛ DFT+U؛ Stoner-Wolfarth model