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FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients

dc.creatorKoteski, Vasil J.
dc.creatorIvanović, Nenad
dc.creatorCekić, Božidar Đ.
dc.creatorMilošević, Zoran
dc.date.accessioned2018-03-01T19:30:28Z
dc.date.available2018-03-01T19:30:28Z
dc.date.issued2004
dc.identifier.issn0031-9015
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/2799
dc.description.abstractA detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.en
dc.rightsrestrictedAccessen
dc.sourceJournal of the Physical Society of Japanen
dc.subjectHf2Nien
dc.subjectdensity functional theoryen
dc.subjectelectronic structureen
dc.subjectelectric field gradienten
dc.titleFP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradientsen
dc.typearticleen
dcterms.abstractЦекиц, Б; Котески Васил Ј.; Ивановић Ненад; Милошевић Зоран;
dc.citation.volume73
dc.citation.issue8
dc.citation.spage2158
dc.citation.epage2163
dc.identifier.wos000223630900025
dc.identifier.doi10.1143/JPSJ.73.2158
dc.citation.rankM21
dc.identifier.scopus2-s2.0-20044379826


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