کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1625344 1516428 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional calculation of band-parameters for boron nitride at normal and high pressures
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Density functional calculation of band-parameters for boron nitride at normal and high pressures
چکیده انگلیسی

The present work employs the total-energy pseudopotential technique within the framework of the density-functional theory with both the local-density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional so as to calculate the structural, electronic, chemical bonding and elastic properties of BN in the zinc-blende structure at normal and high pressures. The results are generally in good agreement with the available experimental data. We found that in many cases (except may be for elastic constants) the GGA improves agreement with experiment. The calculations showed that the transition pressure for BN from the zinc-blende phase to the rocksalt phase is much smaller than previously reported theoretical values.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 448, Issues 1–2, 10 January 2008, Pages 11–16
نویسندگان
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