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Electronic Properties of Diamond/Nickel and Diamond/Boron Nitride Interfaces

  • Warren E. Pickett (a1) and Steven C. Erwin (a2)


We present self-consistent local density functional calculations of the electronic structure and bonding characteristics of an ideal diamond/Ni (001) interface and an unrelaxed diamond/BN (110) interface. At this stage the small lattice mismatches are not taken into account. Results include predictions of the band line-ups across the interfaces: the Schottky barrier height in the former case and the valence and conduction band discontinuities in the latter case.



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