Theory of the NiH2 complex in Si and the CuH2 complex in GaAs

• Spin-polarised local density functional cluster calculations are carried out on substitutional Ni in Si and Cu in GaAs along with TM-H-2 complexes. The Jahn-Teller distortion for Ni in Si leads to a slight displacement along (100) in agreement with EPR experiments. Several models of NiH2 are investigated and it is shown that one, with H located at anti-bonding sites to two of the Si neighbours of Ni, has the lowest energy and possesses H related local vibrational modes close to those reported for Pt-H-2. A similar structure is found for CuH2 in GaAs. The electronic properties of the complexes are described in terms of the vacancy model of TM impurities.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

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Scientific Computing

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