Chemical trends of substitutional transition metal dopants in diamond: an ab initio study

TL;DR

This study uses ab initio density functional theory to analyze the electronic and magnetic properties of transition-metal dopants in diamond, revealing their magnetic states, hybridization effects, and strain-induced spin transitions.

Contribution

It provides a detailed ab initio analysis of transition-metal dopants in diamond, introducing a p-d hybridization model and predicting spin transitions under strain.

Findings

Ti and Fe are nonmagnetic

V, Cr, Mn are magnetic with localized spins

Co, Ni, Cu show hybridization and spin distribution

Abstract

The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti and Fe are nonmagnetic, whereas the ground state of V, Cr and Mn are magnetic with a spin entirely localized on the magnetic ion. For Co, Ni, and Cu, the ground state is magnetic with the spin distributed over the transition-metal ion and the nearest-neighbor carbon atoms; furthermore a bound state is found in the gap that originates from the hybridization of the 3d-derived level of the dopant and the 2p-derived dangling bonds of the nearest-neighbor carbons. A p{d hybridization model is developed in order to describe the origin of the magnetic interaction. This model predicts high-spin to low-spin transitions for Ni and Cu under compressive strain.