کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1516003 | 1511544 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Phase transition from BCT to spinel structure in CdAl2Se4 and its optical properties
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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![عکس صفحه اول مقاله: Phase transition from BCT to spinel structure in CdAl2Se4 and its optical properties Phase transition from BCT to spinel structure in CdAl2Se4 and its optical properties](/preview/png/1516003.png)
چکیده انگلیسی
We present a detailed first principle investigation on CdAl2Se4 both at ambient and the high pressure conditions. At ambient condition CdAl2Se4 exists in body centered tetragonal (BCT) phase and at high pressure in spinel phase. Corresponding to different volume the total energy has been optimized using three functional, viz., the local density approximation (LDA), the generalized gradient approximation (GGA) and the Engel-Vosko generalised gradient approximation (EV-GGA). In all the cases phase transition from the BCT to the spinel phase has been observed. The equilibrium lattice constants, energy band gaps, bulk modulus have been reported at ambient conditions in both the phases. According to our prediction CdAl2Se4 is a direct band gap material in both the studied phases, contrary to the earlier results reported by Funetes-cabrea and Sankey for spinel phase. Among optical constants index of refraction, absorption coefficient and optical conductivity are calculated and compared with the existing results in both the phases within the energy range of 0-25Â eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 74, Issue 10, October 2013, Pages 1363-1368
Journal: Journal of Physics and Chemistry of Solids - Volume 74, Issue 10, October 2013, Pages 1363-1368
نویسندگان
Poonam Singh, U.P. Verma, Per Jensen,