کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1813073 | 1525250 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio calculations on nuclear quadrupole interactions of 69,71Ga and 14N nuclei in GaN of ionic crystal
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
This paper presents the results of our calculation of nuclear quadrupole coupling constant (NQCC) of 69,71Ga and 14N on wurtzite GaN crystal using the Hartree-Fock Roothaan Molecular Cluster procedure. We employed Ga4N4H18 cluster as well as the (GaN4)9â and the (NGa4)9+ clusters surrounded by 1160 external Ga3+ and N3â ions in 15Â Ã
radius lattice to simulate the covalent bonding and ionic bonding among the constituent atoms in the solid-state system and to calculate the electronic structure and the associated nuclear quadrupole interaction properties of 14N and 69,71Ga. The nuclear quadrupole coupling constant (NQCC) e2qQ/h for 69Ga with a value of its Q as 0.168Â barns was found to be 2.98Â MHz in the (GaN4)9â cluster and 34.43Â MHz in the Ga4N4H18 cluster. The e2qQ/h for the 14N in the (NGa4)9+ cluster representing the ionic bonding was found to be 0.0303Â MHz using the nuclear quadrupole moment of 14N nucleus as 0.0193Â barns. The calculated NQI parameters from the (GaN4)9â and the (NGa4)9+ clusters agree well with the experimental values indicating the existence of the significant ionic bonding between the constituent atoms in the solid-state system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issues 13â16, 1 July 2008, Pages 2225-2229
Journal: Physica B: Condensed Matter - Volume 403, Issues 13â16, 1 July 2008, Pages 2225-2229
نویسندگان
Junho Jeong, S.H. Choh, N. Sahoo, T.P. Das,