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VACANCY FORMATION IN CoSi2 AND NiSi2 FROM AB INITIO CALCULATION
https://doi.org/10.1142/S021797920402624XCited by:0 (Source: Crossref)
Abstract
The lattice structure and electronic properties of perfect and defective CoSi2 and NiSi2 have been calculated using an ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations (GGA). Special attention is paid to the formation energies of the vacancies, which largely depend on the atomic chemical potentials of Si and metal atom: in Si-rich limit, the formation energies of Si and Co vacancies are 2.39 eV and 0.56 eV whilst those are 1.53 eV and 2.29 eV in Co-rich limit in CoSi2, respectively. For NiSi2, the formation energies of Si and Ni vacancies are 0.56 eV and 1.25 eV in Si-rich limit and those are 0.04 eV and 2.3 eV in Ni-rich limit.
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