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/content/aip/journal/adva/6/8/10.1063/1.4961117
2016-08-11
2016-09-27

Abstract

First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of SiN under pressure. Anisotropy studies show that three SiN phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic SiN. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three SiN phases are also investigated in detail.

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