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Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride
Author(s) -
Belkada Rachid,
Shibayanagi Toshiya,
Naka Masaaki,
Kohyama Masanori
Publication year - 2000
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.1151-2916.2000.tb01575.x
Subject(s) - pseudopotential , ab initio , electronic structure , ionic bonding , electronic band structure , density functional theory , ab initio quantum chemistry methods , crystal structure , charge density , materials science , silicon , nitride , silicon nitride , siesta (computer program) , band gap , computational chemistry , crystallography , molecular physics , chemistry , condensed matter physics , nanotechnology , ion , molecule , physics , optoelectronics , quantum mechanics , organic chemistry , layer (electronics)
The atomic and electronic structure of the β‐silicon nitride (β‐Si 3 N 4 ) crystal have been determined using the ab initio pseudopotential method based on the density functional theory. We have obtained the stable lattice parameters and the stable positions of 14 atoms in the unit cell for the structure P 6 3 / m for the first time. The electronic structure and the charge distribution indicate that the Si–N bond has both ionic and covalent characters. The band structure is in good agreement with the other first‐principles results and consistent with the experiments.