کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504690 1511001 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and dynamical stability of cadmium nitride using first principles calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Structural and dynamical stability of cadmium nitride using first principles calculations
چکیده انگلیسی

We report the results of a theoretical study on the behavior of the structural parameters, electronic band structure, vibrational and thermodynamical properties of transition metal nitride, CdN in the rocksalt (RS), NiAs (P63/mmc) and CuS (B18) phases at ambient pressure. The calculations are based on the ab-initio plane-wave pseudopotential density functional theory (DFT), within the generalized gradient approximations (GGA) for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies, phonon densities of states and thermodynamical properties. We discuss the contribution of the phonons in the dynamical stability of CdN and detailed analysis of thermodynamical properties of specific heat and Debye temperature for CdN in all considered structures.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 21, July 2013, Pages 66–72
نویسندگان
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