کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10406988 892830 2013 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of structural, electronic and optical properties of AgSbS2
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی برق و الکترونیک
پیش نمایش صفحه اول مقاله
First principles study of structural, electronic and optical properties of AgSbS2
چکیده انگلیسی
In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14 eV have also been reported and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science in Semiconductor Processing - Volume 16, Issue 6, December 2013, Pages 1439-1446
نویسندگان
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