Show simple item record

dc.creatorBelošević-Čavor, Jelena
dc.creatorKoteski, Vasil J.
dc.creatorCekić, Božidar Đ.
dc.creatorUmićević, Ana
dc.date.accessioned2018-03-01T20:15:42Z
dc.date.available2018-03-01T20:15:42Z
dc.date.issued2007
dc.identifier.issn0927-0256 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/3330
dc.description.abstractA detailed theoretical study of the structure, electronic properties and electric field gradients (EFG) of the HfAl2 and ZrAl2 Laves phases is presented. Using all-electron augmented plane waves plus local orbitals (APW + lo) formalism, the equilibrium volumes, bulk moduli and EFGs for the two compounds are calculated. The obtained results are compared with the available experimental and theoretical data. Better agreement with the experimental data is found by employing supercell, calculations with Ta and Cd impurities. (c) 2007 Elsevier B.V. All rights reserved.en
dc.rightsrestrictedAccessen
dc.sourceComputational Materials Scienceen
dc.subjectHfAl2en
dc.subjectZrAl2en
dc.subjectelectric field gradienten
dc.subjectaugmented plane waveen
dc.titleAb-initio calculation of electronic structure and electric field gradients in HfAl2 and ZrAl2 Laves phasesen
dc.typearticleen
dcterms.abstractЦекиц, Б.; Белошевић-Чавор Јелена; Котески Васил Ј.; Умићевић, Aна;
dc.citation.volume41
dc.citation.issue2
dc.citation.spage164
dc.citation.epage167
dc.identifier.wos000251594100006
dc.identifier.doi10.1016/j.commatsci.2007.03.009
dc.citation.rankM22
dc.identifier.scopus2-s2.0-35948988090


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record