Two-dimensional stable Mn based half metal and antiferromagnets promising for spintronics

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Materials Science

Background:

• Exploring novel 2D materials for advanced electronic and spintronic applications is crucial.
• Understanding the magnetic and electronic properties of transition metal silicides and carbides is an active research area.

Purpose of the Study:

• To predict the mechanical and thermal stability of tetragonal MnSi and Mn0.5Si0.5 monolayers.
• To investigate the magnetic and electronic properties, including half-metallicity and magnetic anisotropy.
• To explore the potential of these materials for spintronic applications.

Main Methods:

• First-principles calculations were employed to predict material properties.
• Ab initio molecular dynamics (AIMD) simulations were used to verify thermal stability at 300 K.
• Analysis of electronic band structures and magnetic properties was performed.

Main Results:

• Tetragonal MnSi and Mn0.5Si0.5 monolayers are predicted to be mechanically stable metallic ferromagnets.
• Both monolayers exhibit room-temperature half-metallic properties and large perpendicular magnetic anisotropy.
• A MnSi bilayer shows enhanced thermal stability, antiferromagnetic properties, and tunable Néel temperature via surface functionalization.
• Nodal lines, robust against spin-orbit coupling, are observed in both monolayer and bilayer MnSi.

Conclusions:

• MnSi and Mn0.5Si0.5 monolayers are promising candidates for spintronic devices due to their half-metallic nature and magnetic anisotropy.
• Bilayer MnSi offers enhanced thermal stability and tunable antiferromagnetism, expanding its application potential.
• The robust nodal line features suggest unique electronic behaviors and potential for topological spintronics.