کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1564380 999645 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The first principles study on boron bismuth compound
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
The first principles study on boron bismuth compound
چکیده انگلیسی

We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density approximation. For the first time, we have calculated Debye temperature, melting temperature, phase transition pressure, phonon dispersion curves, density of state, and pressure dependences of the second-order elastic constants (Cij) for this hypothetical compound. Calculations on the other basic key properties, such as the lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with the other recent theoretical works.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 39, Issue 3, May 2007, Pages 533–540
نویسندگان
, , , ,