Crystal structure, magnetism, and bonding of the hexagonal compounds Pd$_{1.63}$Mn$_{0.37}$Si and Pd$_{1.82}$Mn$_{0.18}$Ge related to the Fe$_2$P structure

TL;DR

This study elucidates the crystal structures and magnetic properties of Pd-Mn-Si and Pd-Mn-Ge compounds related to Fe2P, revealing their ferromagnetism and electronic structure characteristics through experimental and computational methods.

Contribution

It provides detailed crystal structures and magnetic analysis of new Pd-Mn-based compounds, combining experimental diffraction and density functional calculations.

Findings

Compounds are ferromagnetic with Curie temperatures above room temperature

Structures are related to Fe2P type

Electronic structure calculations show no half-metallicity

Abstract

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are ferromagnetic with Curie temperatures above the room temperature. Density functional electronic structure calculations help to understand the nature of the local moment ferromagnetism in these compounds. However neither the electronic structure calculations nor the magnetic measurements provide any evidence of half-metallic behavior.