کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1607178 | 1516229 | 2016 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure of transition metal ions in GaN and AlN: Comparing GGA+U with experiment
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A comparison with experimental intracenter optical transition energies demonstrate that the best agreement is obtained for U â 0 for Fe, and even negative U  â  â1 eV for Mn. The linear response calculations give U(TM)â3.5-4.0 eV, which leads to severe discrepancies of about 1 eV with experiment. Importantly, the results obtained with U(Fe) = U(Mn) = U(N) = 5 eV are very close to those obtained with hybrid functionals, but the discrepancies with experiment are even larger. Comparison of the results for GaN and AlN shows that relative energies of gap levels of a given TM ion in the two hosts, as well as their dependencies on U(TM), are the same to within â¼0.2 eV. The estimated valence band offset between GaN and AlN is about 0.5 eV, in agreement with experiment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 664, 15 April 2016, Pages 565-579
Journal: Journal of Alloys and Compounds - Volume 664, 15 April 2016, Pages 565-579
نویسندگان
T. Zakrzewski, P. Boguslawski,