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A first-principle study of the site preference of Cd impurity in Hf-Ag and Zr-Ag compounds

dc.creatorBelošević-Čavor, Jelena
dc.creatorKoteski, Vasil J.
dc.creatorCekić, Božidar Đ.
dc.creatorUmićević, Ana
dc.date.accessioned2018-03-01T20:36:16Z
dc.date.available2018-03-01T20:36:16Z
dc.date.issued2008
dc.identifier.issn0927-0256
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/3569
dc.description.abstractA detailed theoretical study of the structure and electric field gradients (EFG) of the Hf2Ag, HfAg, Zr2Ag and ZrAg compounds is presented. Using all-electron augmented plane waves plus local orbitals (APW + lo) formalism, the equilibrium volumes and EFGs for the mentioned compounds are calculated. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd probe in the time-differential perturbed angular correlation (TDPAC) measurements of Hf-Ag and Zr-Ag compounds. (c) 2008 Elsevier B.V. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/141022/RS//
dc.rightsrestrictedAccessen
dc.sourceComputational Materials Scienceen
dc.subjectHf-Agen
dc.subjectZr-Agen
dc.subjectIntermetallicsen
dc.subjectElectric field gradienten
dc.subjectElectronic structureen
dc.titleA first-principle study of the site preference of Cd impurity in Hf-Ag and Zr-Ag compoundsen
dc.typearticleen
dcterms.abstractЦекиц, Б.; Белошевић-Чавор Јелена; Котески Васил Ј.; Умићевић, Aна;
dc.citation.volume43
dc.citation.issue4
dc.citation.spage867
dc.citation.epage871
dc.identifier.wos000260916900036
dc.identifier.doi10.1016/j.commatsci.2008.02.015
dc.citation.rankM22
dc.identifier.scopus2-s2.0-53049096693


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