DFT based FP-LAPW investigation of structural, electronic and optical properties of Sr_xPb_1−xS, Sr_xPb_1−xSe and Sr_xPb_1−xTe ternary alloys

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• 作者：Surya Chattopadhyaya^a ; ^{surya_ju@yahoo.com} ; Rahul Bhattacharjee^a ; ^b
• 关键词：Semiconductor ternary alloys ; FP-LAPW ; TB-mBJ ; Structural properties ; Electronic properties ; Optical properties
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 March 2017
• 年：2017
• 卷：698
• 期：Complete
• 页码：868-882
• 全文大小：3446 K
• 卷排序：698

文摘

Construction of unit cells of SrxPb1−xY (Y = S, Se & Te) alloys for 0 ≤ x ≤ 1. Structural properties using WC-GGA exchange-correlation potential. Electronic properties using TB-mBJ, EV-GGA and WC-GGA potentials. Band gap bowing by quadratic fit and their microscopic origin by Zunger approach. Optical properties of the SrxPb1−xY (Y = S, Se & Te) alloys using TB-mBJ potentials.