On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4

TL;DR

This study uses Density Functional Theory to analyze the geometric and magnetic properties of NiFe2O4 monomers, dimers, and trimers, providing insights into their electronic structure and spin characteristics.

Contribution

It presents a detailed computational analysis of NiFe2O4 clusters' geometric and magnetic properties using DFT, which is novel for these specific cluster sizes.

Findings

Mulliken spin densities and spin polarization data are provided.

System density of states results are discussed.

Insights into magnetic behavior of NiFe2O4 clusters are obtained.

Abstract

In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2 O4 . The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.