کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1811691 1025600 2010 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The structural, electronic, elastic, vibrational, and thermodynamic properties of HoX (X=Sb, Bi)
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
The structural, electronic, elastic, vibrational, and thermodynamic properties of HoX (X=Sb, Bi)
چکیده انگلیسی

We have predicted the structural, electronic, elastic, vibrational, and thermodynamic characteristics of HoX (X=Sb, Bi) compounds in NaCl type (B1) structure through the method of density functional theory within the generalized gradient approximation (GGA) using Vienna Ab initio Simulation Package (VASP). Specifically, the lattice constant, bulk modulus, pressure derivative of bulk modulus, cohesive energy, second-order elastic constants, Young’s modulus, isotropic shear modulus, Zener anisotropy factor, Poisson’s ratio, electronic band structures, and related total density of states (DOS) have been calculated and compared with the available experimental data. The spin–polarization (SP) and spin–orbit coupling (SOC) have been taken into account for the electronic structural calculations. The phonon frequencies and one-phonon DOS have also been calculated and presented. In order to gain further information, the pressure and temperature dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter have been evaluated over a pressure range 0–25 GPa and a wide temperature range 0–1600 K.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 18, 15 September 2010, Pages 3977–3985
نویسندگان
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