Structural stability, magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density functional theory study

TL;DR

This study uses density functional theory to analyze the stability and electronic properties of Co2MnSi/MgO heterostructures, revealing stable interfaces and insights into their potential for tunneling magnetoresistive devices.

Contribution

It provides a detailed computational analysis of interface stability and electronic behavior in Co2MnSi/MgO heterostructures relevant to spintronic applications.

Findings

Stable Co- and MnSi-terminated interfaces identified.

Bulk half-metallicity is disrupted at most interfaces.

Certain terminations maintain low minority-spin conductance.

Abstract

A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface relevant to tunneling magnetoresistive (TMR) devices is presented. Employing ab initio atomistic thermodynamics, we show that the Co- or MnSi-planes of bulk-terminated Co2MnSi form stable interfaces, while pure Si or pure Mn termination requires non-equilibrium conditions. Except for the pure Mn interface, the half-metallic property of bulk Co2MnSi is disrupted by interface bands. Even so, at homogeneous Mn or Co interfaces these bands contribute little to the minority-spin conductance through an MgO barrier, and hence such terminations could perform strongly in TMR devices.