کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5492009 | 1525135 | 2017 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies of the defect structures for the two Cr3+ centers in KCl
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies of the defect structures for the two Cr3+ centers in KCl Theoretical studies of the defect structures for the two Cr3+ centers in KCl](/preview/png/5492009.png)
چکیده انگلیسی
The spin Hamiltonian (SH) parameters (i.e. the zero-field splitting parameters (ZFSPs) and g factors) and local structures of the two Cr3+ centers I and II at room temperature in KCl single crystals are theoretically investigated from the perturbation calculations for a rhombically distorted octahedral 3d3 cluster. The impurity systems are attributed to the doped Cr(CN)63â groups into KCl replacing the host KCl65â ones, associated with two nearest neighbor potassium vacancies VK in [011] and [01¯1¯] axes in center I and one nearest neighbor VK along [01¯1] and another next-nearest neighbor VK along [100] axis in center II, respectively. In center I, the four coplanar and two axial ligands CNâ undergo the shifts âR1 (â0.0044 nm) away from the VK and âR2â² (â0.0144 nm) away from the central ion along Z axis, respectively, because of the electrostatic interactions. In center II, the impurity Cr3+ is found to undergo the shift âRC (â0.0063 nm) towards the nearest neighbor VK along [01¯1] axis, while the two ligands in [001] and [01¯0] axes closest to the VK undergo the shifts âR1 (â0.0081 nm) away from the respective VK, and the ligand intervening in the VK and the central ion experiences the shift âR2 (â0.0238 nm) away from the VK along [100] axis. The charge-transfer (CT) contributions to g-shifts are found to be opposite in sign and more than half (characterized by the ratios |ÎgCT/ÎgCF|>50%) in magnitude compared with the CF ones for both centers. The local structures and the microscopic mechanisms of the relevant impurity and ligand shifts are discussed for the two centers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 514, 1 June 2017, Pages 19-23
Journal: Physica B: Condensed Matter - Volume 514, 1 June 2017, Pages 19-23
نویسندگان
Xu-Sheng Liu, Shao-Yi Wu, Li-Na Wu, Li-Juan Zhang, Jia-Xing Guo, Hui-Ning Dong,