Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)
We have performed comprehensive DFT-based ab initio calculations of the structural parameters, elastic constants and related properties, electronic structures and optical constants of new quaternary diamondlike compounds, Li2HgMS4 (M = Si, Ge and Sn), which are novel promising infrared nonlinear opt...
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Main Authors: | , , , , , , |
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Format: | Article |
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Elsevier
2020
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Online Access: | http://eprints.um.edu.my/37183/ |
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