کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1815133 | 1525255 | 2007 | 10 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: First principles study of structural and electronic properties of different phases of boron nitride First principles study of structural and electronic properties of different phases of boron nitride](/preview/png/1815133.png)
A theoretical study of structural and electronic properties of the four phases of BN (zincblende, wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full potential (linear) augmented plane wave plus local orbitals (APW+lo) method based on the density functional theory (DFT) as employed in WIEN2k code. Using the local density approximation (LDA) and generalized gradient approximation (GGA-PBE) for the exchange correlation energy functional, we have calculated lattice parameters, bulk modulus, its pressure derivative and cohesive energy. In order to calculate electronic band structure, another form of the generalized gradient approximation proposed by Engel and Vosko (GGA-EV) has been employed along with LDA and GGA-PBE. It is found that all the three approximations exhibit similar band structure qualitatively. However, GGA-EV gives energy band gap values closer to the measured data. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.
Journal: Physica B: Condensed Matter - Volume 400, Issues 1–2, 15 November 2007, Pages 297–306