کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812305 1025613 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
چکیده انگلیسی
First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), CsCl(Pm3m (2 2 1)), ZB(F43m(2 1 6)), Wc(P6m2(1 8 7)), and CuAu (P4/mmm (1 2 3)). Our calculation indicates that the NaCl type structure is energetically more stable than the other phases. The calculated lattice parameters are consisted with available theoretical and experimental results. Our band structure calculations show that PrN possessess a semi-metallic character for both with and without spin polarized (SP) cases. The calculated elastic constants satisfy the mechanical stability conditions at all considered pressures and the present values are significantly higher than those of the previous results. The related mechanical properties such as Zener anisotropy factor (A), Poisson's ratio (ν), Young's modulus (E), and shear modulus (C) are also computed for NaCl structure. The temperature/pressure-dependent behaviours of bulk modulus, Debye temperature, heat capacity, thermal expansion coeffient, and V/V0 ratio estimated within the quasi-harmonic Debye model.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 19, 1 October 2010, Pages 4139-4144
نویسندگان
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