Large spin gaps in half metals MN4 (M=Mn, Fe, Co) with N2 dimers

Abstract

We predict that cubic MN4 (M=Mn, Fe, Co) are all half metals with the largest spin gap up to ~ 5 eV. They possess robust ferromagnetic ground states with the highest Curie temperature up to ~ 103 K. Our calculations indicate these compounds are energetically favored, dynamically and mechanically stable. It is proposed that self-doping of these 3d transition metals occurs in MN4 due to the reduction in electronegativity of N2 dimers. This model can well explain the calculated integer magnetic moments, large spin gaps of MN4 and semiconducting behavior for NiN4 as well. Our results highlight the difference in electronegativity between transition metal ions and non-metal entities in forming half metals and the role of N2 dimer in enlarging the spin gaps for nitride half metals.

arXiv comment7 pages, 7 figures

References in corpus (9)

• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Crystal Structure Prediction via Particle Swarm Optimization
• Half-metallic ferromagnets: From band structure to many-body effects
• Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
• Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties
• Geometric, electronic, and magnetic structure of Co${}_2$FeSi: Curie temperature and magnetic moment measurements and calculations
• T-Carbon: A Novel Carbon Allotrope
• Electronic Structure of Sr_2FeMoO_6
• CrO2: a self-doped double exchange ferromagnet

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