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      Six low-strain zinc-blende half metals: An ab initio investigation

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      Author
      Pask J.E.
      Yang L.H.
      Fong, C.Y.
      Pickett W.E.
      Dag, S.
      Date
      2003
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1631829
      Volume
      67
      Issue
      22
      Pages
      2244201 - 2244207
      Language
      English
      Type
      Article
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      Abstract
      A class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority-rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown.
      Keywords
      antimony derivative
      arsenic derivative
      carbon
      chromium derivative
      gallium
      manganese derivative
      metal
      nickel
      phosphorus
      zinc
      ab initio calculation
      article
      calculation
      energy
      magnetic field
      materials
      mathematical analysis
      semiconductor
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      http://hdl.handle.net/11693/24471
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