# Impact of single and double oxygen vacancies on electronic transport in Fe/MgO/Fe magnetic tunnel junctions

## TL;DR

This study investigates how single and paired oxygen vacancies affect electronic transport and tunneling magnetoresistance in Fe/MgO/Fe magnetic tunnel junctions, revealing defect-induced variations in conductance and TMR.

## Contribution

It provides a detailed theoretical analysis of oxygen vacancy effects on TMR and barrier properties, explaining experimental observations of high TMR with low barrier heights.

## Key findings

- Oxygen vacancies lower barrier heights to about 0.4V.
- Defects cause significant decrease in spin-up conductance, reducing TMR.
- Certain defect configurations can enhance TMR up to 1423%.

## Abstract

To study the impact of oxygen vacancies on spin-polarized transport, we have computed the electronic and transport properties of single (F centers) and paired (M centers) oxygen vacancies using density functional theory. These point defects can generate barrier heights as low as 0.4V for FeCo electrodes irrespective of the defect's spatial position within the barrier, and of the orientation of the M center. These defects promote a strong decrease in the conductance of the spin up channel in the magnetic tunnel junctions (MTJ)'s parallel (P) magnetic state that mainly accounts for an order-of-magnitude drop in TMR, from about 10000$\%$ in the ideal case toward values more in line with experiment. When placed in the middle layer of the MgO barrier, the F center introduces additional P $\uparrow$ transmission away from the $\Gamma$ point. This scattering lowers TMR to 145$\%$. In contrast, the M center merely broadens this transmission around $\Gamma$, thereby boosting TMR to 315$\%$. Rotating a M center so as to partly point along the transmission direction sharpens transmission around $\Gamma$, further increasing TMR to 1423$\%$. When these defects are placed at the MTJ interface, the transmission and ensuing TMR, which reaches $\approx$ 4000$\%$, suggest that such junctions behave as would an ideal MTJ, only with a much lower barrier height. Our results thus theoretically reconcile the concurrent observations of high TMR and low barrier heights, such as post-deposition oxidation of metallic Mg, which can generate oxygen vacancies at the lower MTJ interface, and annealing which can promote M centers over F centers.