Transferability of Slater-Koster parameters
| dc.contributor.author | Lekka, C. E. | en |
| dc.contributor.author | Papanicolaou, N. I. | en |
| dc.contributor.author | Evangelakis, G. A. | en |
| dc.contributor.author | Papaconstantopoulos, D. A. | en |
| dc.date.accessioned | 2015-11-24T17:31:43Z | |
| dc.date.available | 2015-11-24T17:31:43Z | |
| dc.identifier.issn | 0022-3697 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/13616 | |
| dc.rights | Default Licence | - |
| dc.subject | total-energy method | en |
| dc.subject | noble-metals | en |
| dc.subject | transition | en |
| dc.title | Transferability of Slater-Koster parameters | en |
| heal.abstract | In this work, we present a method of improving the transferability of the Slater-Koster Tight-Binding (SK-TB) parameters given in [Handbook of the Band Structure of Elemental Solids, Plenum Press, New York, 1986] to describe the electronic properties at other lattice constants and structures. First of all, we express the Hamiltonian and on-site atom parameters as a function of distance. We validate our method by calculating the electronic structure for various lattice constants for Nb and Mo (bcc) and for Cu and Au (fcc) and we find good agreement with the APW results. Furthermore, we transfer successfully the SK-TB parameters of the bcc to the fee structure of Nb and Mo and vice versa for Cu and Au. Moreover, we apply a uniform shift V-o, which equates the sum of SK-TB eigenvalues to the APW total energy for the available volumes. We find that V-o presents a smooth volume dependence. Finally, using the volume dependence of V-o and the SK-TB theory we calculate the total energy for every lattice constant. (C) 2001 Published by Elsevier Science Ltd. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1016/S0022-3697(00)00240-7 | - |
| heal.identifier.secondary | <Go to ISI>://000167511100020 | - |
| heal.journalName | Journal of Physics and Chemistry of Solids | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2001 | - |
| heal.publisher | Pergamon-Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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