Modulating magnetic and electronic properties of lead-apatite Pb$_{10}$(PO$_4$)$_6$O via different transition metal doping

TL;DR

This study uses first-principles calculations to explore how doping lead-apatite with various transition metals affects its magnetic and electronic properties, revealing potential for magnetic semiconductors.

Contribution

It provides a comparative analysis of transition-metal doping effects on lead-apatite's electronic and magnetic properties, highlighting the emergence of diluted magnetic semiconductor characteristics.

Findings

Magnetic moments vary with different dopants from 0 to 5 μB.

Flat bands near Fermi energy observed in V, Cr, Fe, and Cu doped systems.

Electronic structure modulated by charge transfer due to doping.

Abstract

Based on the first-principles electronic structure calculations, we investigate the magnetic and electronic properties of transition-metal-doped Pb$_{10}$(PO$_4$)$_6$O with the Pb atom substituted by various transition metals. The $3d$ orbitals of the doped transition metals are distributed near the Fermi energy and exhibit strong spin-polarization, resulting in the local magnetic moment. With the doped metal varying from V, Cr, Mn, Fe, Co, Ni, Cu, to Zn, the moment changes gradually from 3.0, 4.0, 5.0, 4.0, 3.0, 2.0, 1.0, to 0 $\mu_B$, while the electronic structure is modulated progressively due to the continuous change of total charge. Moreover, the flat bands near the Fermi energy are also found in the V, Cr, and Fe-doped lead-apatite, similar to the Cu-doped system. Our work not only provides the critical comparative information for investigating the Cu-doped lead-apatite, but also suggest a category of diluted magnetic semiconductor.