Parameters of Heine and Abarenkov potential has been computed in this paper for twenty
two hexagonal closed pack (hcp) crystals. From the minimization of structure dependent energy
of the pure crystal the inter-relation between the two parameters of the potential is first
determined. Calculation uses pseudopotential technique with nine different exchange and
correlation functions and either only available experimental value of vacancy formation energy
(E1vF) or that obtained from an empirical relation based on other experimental parameters
(Melting temperature, cohesive energy or activation energy) as tool. The variation of E1vF with
parameter A of HAP and different exchange and correlation functions (ECF) show sharp fall in
E1vF near very small value of A after which it shows constancy for all hcp crystals. Comparison is
made with parameter of Ashcroft model also. For Aschroft this variation is almost flat showing
averageness while for Heine and Abarenkov sharp variations are there from one hcp crystal to
other.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:79677 |
| Date | 21 June 2022 |
| Creators | Ghorai, Arunoday, Ghorai, Amitava |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/acceptedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | urn:nbn:de:bsz:15-qucosa2-796703, 3, qucosa:79670 |
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