Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y–Si–O–N quaternary crystals》.pdfVIP

Computational Materials Science 109 (2015) 231–239 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevi /locate/commatsci Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y–Si–O–N quaternary crystals Jun Yang a, Jing Feng b, Meng Zhao a, Xiaorui Ren a, Wei Pan a,⇑ a State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, People ’s Republic of China b School of Engineering and Applied Sciences, Harvard University, Cambridge 02138, USA a r t i c l e i n f o a b s t r a c t Article history: The electronic structure, mechanical and thermal properties of Y–Si–O–N quaternary crystals have been Received 25 March 2015 investigated by local-density approximation (LDA) and further have been verified by the experimental Received in revised form 1 July 2015 results. It was found that the calculated band gap of YSiO N, Y Si O N , Y Si ON , Y Si O N and 2 2 3 3 4 3 5 9 4 2 7 2 Accepted 13 July 2015 Y (SiO ) N compounds are that of typical insulators with occupied valence band (VB) and unoccupied 10 4 6 2 Available online 25 July 2015 conduction band (CB) states separated by a wide band-gap. The bottom of the C