کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10653290 | 1002861 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs](/preview/png/10653290.png)
چکیده انگلیسی
The electric field gradient resulting from Ta substitutional defect in normal monoclinic phase is studied using all-electron ab initio NFP-LMTO method. Hyperfine parameters in Pbca and Pnma phases have also been calculated to determine the usefulness of quadrupolar interactions in the investigation of phase diagrams under hydrostatic pressure. Predictions for hyperfine parameters in high temperature P42nmc and Fm3m phases were also developed. Given the donor behavior of Ta in HfO2, two charge states, 0 and +1, have been studied for each phase. Although HFI do not vary significantly with charge, it was determined that for a Ta+1 in P21/c phase hyperfine parameters is consistent with experimental results. Quadrupolar interactions for transitions to denser phases show important variations with respect to that of the normal phase: asymmetry parameter for Pbca and the electric field gradient for Pnma both increase substantially. At high temperature phases, drastic decrease in both EFG and asymmetry parameter in P42nmc is observed, while they almost vanish in Fm3m.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 134, Issue 6, May 2005, Pages 413-418
Journal: Solid State Communications - Volume 134, Issue 6, May 2005, Pages 413-418
نویسندگان
Ricardo A. Casali, Maria de los A. Caravaca,