Tailoring the magnetic landscape in Al-doped LaMnO3: An experimental and computational perspective

TL;DR

This paper combines experimental synthesis and characterization with computational modeling to explore how Al doping influences the magnetic properties of LaMnO3, revealing insights into magnetic transitions and electronic structure.

Contribution

It provides a comprehensive study integrating experimental data with DFT and Monte Carlo simulations to understand magnetic landscape tailoring in Al-doped LaMnO3.

Findings

Ferromagnetic transition observed in Al-doped LaMnO3

Lattice parameters determined via Rietveld refinement

Magnetic interactions analyzed through DFT and Monte Carlo simulations

Abstract

We have presented the synthesis, structural, and magnetic properties from the experimental point of view. Then we verified our experimental observation by studying the electronic and magnetic properties of Al-doped LaMnO3 from the first principle density functional theory (DFT) and Monte-Carlo simulation. We have synthesized the LaAlxMn1-xO3 (x= 0.05, 0.15, 0.25) and performed the Rietveld refinement of XRD data to determine the lattice parameters. To see the mixed valance of Mn-ion, we performed the XPS of 25% Al-doped material. The magnetic study shows the ferromagnetic transition of these materials. Using XRD refinement values, we have completed the DFT calculations. The Monte Carlo simulation has been done through the anisotropic Ising model to analyze the origin of magnetic transition. We have determined the anisotropy and the interaction constants from the DFT calculations.