We present a self-consistent calculation of the mono vacancy formation energy for seven simple
metals Li, Na, K, Rb, Cs (all bcc), Al (fcc) and Mg (hcp) using both model and ab initio
pseudopotential used in earlier unified studies. The local model pseudopotential calculations
show small variations with respect to different exchange-correlation functions and the results
are in fair agreement with other similar calculations and the available experimental data.
The comparisons show that reliable model (pseudo) potential for simple metals can indeed be
obtained for explaining a host of properties. Also, considering the importance of third order
term in ab initio calculations, the results of our second order calculation appear fairly reasonable
and are comparable with other first principle calculations. The perturbation series
being an oscillating one, we hope to improve the calculational results using suitable series
convergence acceleration method in the next part of our study.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:31555 |
| Date | 07 September 2018 |
| Creators | Haldar, S., Ghorai, A., Sen, D. |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | urn:nbn:de:bsz:15-qucosa2-315462, qucosa:31546 |
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