کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
701005 890968 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of boron nitride at high pressures
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی برق و الکترونیک
پیش نمایش صفحه اول مقاله
Ab initio study of boron nitride at high pressures
چکیده انگلیسی

The results of first-principles calculations of the elastic, dielectric and dynamical properties for wurtzite BN are presented. The determination of the ground-state properties was performed within the local density approximation to the density functional theory, while the density functional perturbation theory is employed to derive the Born effective charges, high-frequency dielectric constants, and the phonon frequencies and eigenvectors. The influence of the pressure on the elastic and dielectric properties is examined and discussed. The pressure dependence of vibration modes was also investigated, leading to the determination of pressure coefficients. Our results agree generally well with the available data in the literature.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Diamond and Related Materials - Volume 18, Issue 9, September 2009, Pages 1200–1204
نویسندگان
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