کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1808901 1525182 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of the new zintl phases compounds K2ACdSb2 (A=(Sr, Ba))
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Theoretical study of the new zintl phases compounds K2ACdSb2 (A=(Sr, Ba))
چکیده انگلیسی
The electronic structure and optical properties of K2SrCdSb2 and K2BaCdSb2 compounds are computed using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k code. In this perspective, the local density approximation (LDA), generalized gradient approximation (GGA) and Engel and Vosko approximation (EV-GGA) were used for the exchange correlation potential. The calculated band structure shows a direct band gap of about 0.344/0.20 eV (LDA), 0.463/0.285 eV (GGA) and 0.904/0.707 eV (EV-GGA) for K2SrCdSb2/K2BaCdSb2 compounds. The part of different bands was scrutinized from total and partial density of states curves. There is strong hybridization between Sr-s and Sr-p states and also between Cd-d and Sb-s states in the valence band. The electronic charge density has also been studied in the (200) crystallographic plane. The K, Sr/Ba, Cd and Sb atoms shows ionic bonding. Besides this, the optical properties, including the dielectric function are obtained and analyzed in details.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 464, 1 May 2015, Pages 9-16
نویسندگان
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