Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound

A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, ar...

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Bibliographic Details
Published inInternational journal of materials research Vol. 100; no. 9; pp. 1239 - 1241
Main Authors Umićević, A., Belošević-Čavor, J., Koteski, V., Cekić, B., Ivanovski, V.
Format Journal Article
LanguageEnglish
Published Munich De Gruyter 01.09.2009
Hanser
Subjects
Applied sciences
APW + LO
Electric field gradient
Exact sciences and technology
Metals. Metallurgy
Electric field gradient
Electronic structure
Electric field
Intermetallic compound
Electronics
Zr
Calculation
APW + LO
Ni
Application
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Summary:A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. 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 and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:1862-5282
2195-8556
DOI:10.3139/146.110179