Interplay between magnetic, electronic and vibrational effects in monolayer Mn_3O_4 grown on Pd(100)

TL;DR

This study investigates a MnO(100)-like monolayer on Pd(100), highlighting the importance of hybrid functionals in accurately modeling magnetic, electronic, and vibrational interactions, and confirming compatibility with experimental data.

Contribution

It demonstrates the critical role of hybrid functionals in accurately capturing the complex interplay of magnetic, electronic, and vibrational effects in the monolayer structure.

Findings

Hybrid functionals are essential for accurate modeling.

The proposed structure aligns well with experimental observations.

Magnetic, electronic, and vibrational interactions are interdependent.

Abstract

The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution electron energy loss spectroscopy data. We show that the use of hybrid functionals is crucial to account for the intermingled nature of magnetic ineractions, electron localization, structural distortions and surface phonons. The proposed Pd(100) supported Mn3O4 structure is excellently compatible with the experiments previously reported in literature.