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Effects of 3-d and 4-d-transition metal substitutional impurities on the electronic properties of CrO2

We present first-principles based density functional theory calculations of the electronic and magnetic structure of CrO2 with 3d (Ti through Cu) and 4d (Zr through Ag) substitutional impurities. We find that the half-metallicity of CrO2 remains intact for all of the calculated substitutions. We also observe two periodic trends as a function of the number of valence electrons: if the substituted atom has six or fewer valence electrons (Ti-Cr or Zr-Mo), the number of down spin electrons associated with the impurity ion is zero, resulting in ferromagnetic (FM) alignment of the impurity magnetic moment with the magnetization of the CrO2 host. For substituent atoms with eight to ten (Fe-Ni or Ru-Pd with the exception of Ni), the number of down spin electrons contributed by the impurity ion remains fixed at three as the number contributed to the majority increases from one to three resulting in antiferromagnetic (AFM) alignment between impurity moment and host magnetization. The origin of this variation is the grouping of the impurity states into 3 states with approximate "t2g" symmetry and 2 states with approximate "eg" symmetry. Ni is an exception to the rule because a Jahn-Teller-like distortion causes a splitting of the Ni eg states. For Mn and Tc, which have 8 valence electrons, the zero down spin and 3 down spin configurations are very close in energy. For Cu and Ag atoms, which have 11 valence electrons, the energy is minimized when the substituent ion contributes 5 Abstract down-spin electrons. We find that the interatomic exchange interactions are reduced for all substitutions except for the case of Fe for which a modest enhancement is calculated for interactions along certain crystallographic directions.