کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1810480 | 1025563 | 2012 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
High pressure structural phase transitions of PbPo
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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
First-principles calculations have been performed to investigate the high pressure phase transitions and dynamical properties of the less known lead polonium compound. The calculated ground state parameters for the NaCl phase show good agreement with the experimental data. The obtained results show that the intermediate phase transition for this compound is the orthorhombic Pnma phase. The PbPo undergoes from the rocksalt to Pnma phase at 4.20Â GPa. Further structural phase transition from intermediate to CsCl phase has been found at 8.5Â GPa. In addition, phonon dispersion spectra were derived from linear-response to density functional theory. In particular, we show that the dynamical properties of PbPo exhibit some peculiar features compared to other III-V compounds. Finally, thermodynamics properties have been also addressed from quasiharmonic approximation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 17, 1 September 2012, Pages 3520-3523
Journal: Physica B: Condensed Matter - Volume 407, Issue 17, 1 September 2012, Pages 3520-3523
نویسندگان
Y. Bencherif, A. Boukra, A. Zaoui, M. Ferhat,