کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1592060 1515610 2014 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effect of spin–orbit coupling on the ground state structure of mercury
ترجمه فارسی عنوان
تأثیر اتصال اسپینا به ساختار دولتی جیوه
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
چکیده انگلیسی


• FPLAPW calculations performed within the framework of DFT.
• Calculations performed with and without including SO.
• Calculations without SO failed to determine the correct structure.
• Inclusion of SO, improved the results.

Near zero kelvin ground state structure of mercury is the body centered tetragonal (BCT) structure (β Hg). However, in all previously reported density functional theory (DFT) calculations, either the rhombohedral or the HCP structure has been found to be the ground state structure. Based on the previous calculations it was predicted that the correct treatment of the SO effects would improve the result. We have performed FPLAPW calculations, with and without inclusion of the SO coupling, for determining the ground state structure. These calculations determine rhombohedral structure as the ground state structure instead of BCT structure. The calculations, without inclusion of SO effect, predict that the energies of rhombohedral and BCT structures are very close to each other but the energy of rhombohedral structure is lower than that of BCT structure at ambient as well as high pressure. On the contrary, the SO calculations predict that though at ambient conditions the rhombohedral structure is the stable structure but on applying a pressure of 3.2 GPa, the BCT structure becomes stable. Hence, instead of predicting the stability of BCT structure at zero pressure, the SO calculations predict its stability at 3.2 GPa. This small disagreement is expected when the energy differences between the structures are small.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 186, May 2014, Pages 38–41
نویسندگان
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