First-principles study of the hydrostatic pressure effects on the structural and electronic properties of crystalline organic azide C10H8N6O4
I.A. Fedorov, Yu.N. Zhuravlev
Kemerovo State University, Kemerovo,650043 Russia
Keywords: органические азиды, дисперсионные силы, теория функционала плотности, уравнение состояния, давление, электронное строение, organic azides, dispersion forces, density functional theory, equation of state, pressure, electronic structure
Abstract
Within the density functional theory with regard to the dispersion interaction the crystal structure parameters of organic C10H8N6O4 azide are determined.The pressure effect in the range 0-20 GPa on its structural and electronic properties is studied. Parameters of the equation of state in the Vinet and Birch-Murnaghan model are determined. Within the quasi-particle method ( G 0 W 0) the energy band structure is calculated. It is shown that the hydrostatic pressure of 20 GPa results in the approach of planes of C10H8N6O4 molecules and their shift relative to each other. This is accompanied by a broadening of the upper valence bands and a decrese in the band gap from 5.07eV to 3.97 eV.
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