Towards band gap engineering in skutterudites: The role of X4 rings geometry in CoSb3-RhSb3 system
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- 作者：Andrzej Koleżyński ; andrzej.kolezynski@agh.edu.pl" class="auth_mail" title="E-mail the corresponding author ; Wojciech Szczypka
- 关键词：Skutterudites ; WIEN2k DFT calculations ; Electronic structure ; Bader's QTAiM analysis
- 刊名：Journal of Alloys and Compounds
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：691
- 期：Complete
- 页码：299-307
- 全文大小：1591 K
文摘
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Ab initio calculations for Co1-xRhxSb3 solid solutions were carried out.
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Relationship between the structural parameters and band gap size was deeply analyzed.
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External pressure influence on topological properties of bonds were investigated.
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Possible way of CoSb3-RhSb3 alloy structure modification was presented.