Phase driven magnetic and optoelectronic properties ofLa2CrNiO6: A DFT and Monte Carlo perspective

TL;DR

This study investigates the magnetic, electronic, and optical properties of La2CrNiO6 using DFT and Monte Carlo simulations, revealing its potential for spintronic and magnetocaloric applications.

Contribution

It provides a comprehensive first-principles and simulation analysis of La2CrNiO6's properties, including structure, magnetism, and optical behavior, with experimental validation.

Findings

Orthorhombic and cubic structures show half-metallicity.

Transition temperature (T_C) is around 110 K, matching experiments.

Magnetocaloric effect with RCP of 12 J/Kg under 5 Tesla.

Abstract

In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo simulation technique. Firstly, we have adopted the sol-gel method for preparation of LCNO and refined the X-ray diffracted value using the fullprof suite under the Rietveld mechanism. The obtained orthorhombic Pbnm and cubic Fm-3m space groups are used as the input of the DFT calculations. Both the structures have shown the half metallicity and insult-ing bandgap towards the majority and minority spin direction respectively. From the magnetic moment calculations, we have seen the low spin state ofNi3+and the double exchange (DE) interaction is responsible for the ferro-magneticity of LCNO. The optical dielectric constant is 10 and the refractive index is 3.2 for orthorhombic structure. The transition temperature (TC) is determined to 110 K from MCS study, which has well agreed with experimental value (111 K). The RCP value is determined to 12 J/Kg with a 5 tesla applied field, which is good for magnetocaloric applications.