Investigating the magnetic configuration of (LaMnO3)1/(SrTiO3)4, (LaMnO3)2/(SrTiO3)4, (LaMnO3)3/(SrTiO3)4 Superlattices using the Stoner-Wolfarth model
الموضوعات : International Journal of Heterocyclic ChemistryFatemeh Pirvand boori 1 , Azadeh Aezami 2
1 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
2 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
الکلمات المفتاحية: (LaMnO3) /(SrTiO3), SuperLattice, DFT+U, Stoner-Wolfarth model,
ملخص المقالة :
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 UTi=4.98 eV and UMn=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.
