First principles investigation of the electronic structure of La2MnNiO6: A room-temperature insulating ferromagnet

TL;DR

This study uses first principles calculations to analyze the electronic and magnetic properties of La2MnNiO6, revealing it as a ferromagnetic insulator consistent with experimental data.

Contribution

It provides a detailed first-principles analysis of La2MnNiO6's electronic and magnetic structures, confirming its ferromagnetic insulating ground state.

Findings

La2MnNiO6 is a ferromagnetic insulator.

Magnetization aligns with Hund's first rule.

Results agree with experimental observations.

Abstract

Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site projected density of states and electronic band structures. Our calculations show that the ground state of La2MnNiO6 is ferromagnetic insulating with the magnetization in agreement with Hund's first rule and experimental findings.