کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1811167 1025582 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides
چکیده انگلیسی

First-principles calculations, which are based on the plane-wave pseudopotential approach to the density functional theory and the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende (B3) structure beryllium chalcogenides: BeS, BeSe and BeTe. The results of ground-state parameters and phonon dispersion are compared and contrasted with the experimental and theoretical data of previous literature. The phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy and free energy of the B3 phase beryllium chalcogenides.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 24, 15 December 2011, Pages 4666–4670
نویسندگان
, , , ,