Citation

Chang, Robin Yee Hui and Yoon, Tiem Leong and Lim, Thong Leng and Rakitin, Maksim (2016) Thorough investigations of the structural and electronic properties of AlxIn1-xN ternary compound via ab initio computations. Journal of Alloys and Compounds, 682. pp. 338-344. ISSN 0925-8388

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Abstract

Numerous experimental studies have shown that the formulation of a quality AlxIn1-xN crystal is undeniably challenging, due to mismatch of certain physical properties between its parent blocks. Prior knowledge regarding proper mixture of aluminium and indium could be helpful in the blending of this crystal. Here, by applying ab initio crossbreed evolutionary computations, extensive search for the thermodynamically and practically stable composites of AlNInN was performed. Set at atmospheric pressure, the comprehensive calculations brought forth a thermodynamically stable structure Al4In2N6 (Cmc21) along with five metastable compounds in AlIn7N8 (P3m1), Al5InN6 (P31m), Al2In4N6 (Cc/Aa), Al3In3N6 (Cm/Am) and Al6In2N8 (P21). Electronic structure calculations within Density Functional Theory and Bader charge analysis are also discussed. All structures are revealed to be mixed bonding direct semiconductor with GW corrected gap in the range of 0.5–6.0 eV.

Item Type:	Article
Uncontrolled Keywords:	AlxIn1-xN, Variable-composition mode, Ab initio calculations, Electronic properties, Convex hull
Subjects:	T Technology > TJ Mechanical Engineering and Machinery > TJ255-265 Heat engines
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	07 Aug 2018 12:43
Last Modified:	07 Aug 2018 12:43
URII:	http://shdl.mmu.edu.my/id/eprint/6731

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