Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals

Jung Y. Huang*, L. C. Tang, M. H. Lee

*Corresponding author for this work

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

The structural, optical and mechanical properties of orthorhombic ternary nitride crystals have been analysed theoretically with first-principles calculation. Our results indicate that these nitrides possess fairly large optical bandgap (4-6 eV), second-order nonlinear optical susceptibility (13-18 pm V-1), and bulk modulus 170-370 GPa. Therefore these materials could be useful for optical and protective coating applications. Our analysis with the band-by-band and atomic species projection techniques not only yields useful information about material properties, but also provides deep insight into the fundamental understanding of the mechanical and optical properties of orthorhombic ternary nitrides.

Original languageEnglish
Pages (from-to)10417-10431
Number of pages15
JournalJournal of Physics Condensed Matter
Volume13
Issue number46
DOIs
StatePublished - 19 Nov 2001

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