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Electronic Structure and Bonding in Crystalline Y 10 [SiO 4 ] 6 N 2
Author(s) -
Ching WaiYim,
Xu YongNian,
Ouyang Lizhi
Publication year - 2003
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2003.tb03487.x
Subject(s) - crystal structure , materials science , planar , crystallography , band gap , electronic structure , ceramic , insulator (electricity) , chemical bond , electronic band structure , crystal (programming language) , condensed matter physics , chemistry , physics , optoelectronics , composite material , computer graphics (images) , computer science , programming language , organic chemistry
The electronic structure and bonding of the complex ceramic crystal Y 10 [SiO 4 ] 6 N 2 is studied by a first‐principles method. It is shown that this crystal is an insulator with a direct band gap of 1.3 eV. It has some unique properties related to the one‐dimensional chain structure in the c ‐direction and the planar N‐Y bonding in the x ‐ y plane.