A transferable nonorthogonal tight-binding model of germanium: application to small clusters
نویسندگان
چکیده
منابع مشابه
A transferable nonorthogonal tight-binding model of germanium: application to small clusters
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to considerably good extent. The calculated bulk phase diagram for germanium agrees well with LDA results. The geometries and binding energies found for small Gen cl...
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A minimal-parameter tight-binding theory incorporating explicit use of nonorthogonality of the basis is used to generate a transferable scheme for germanium. Good results are obtained for high-pressure bulk phases and vibrational frequencies. Diamond structure is found to be the ground state even when compared with the clathrate structure. The results for clusters show good agreement with ab in...
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ژورنال
عنوان ژورنال: Physics Letters A
سال: 2000
ISSN: 0375-9601
DOI: 10.1016/s0375-9601(00)00588-0