Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide

Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, Sébastien

doi:10.1016/j.cplett.2014.04.056

Cited by 15 publications

(11 citation statements)

References 41 publications

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“…43,44 But the well known disagreement of the computed band gap using standard DFT functionals leads to an inaccurate estimation of the properties related to the band gap either in molecular or solid systems. However from our previous studies on some energetic materials (solid nitromethane, FOX-7, cynauric triazide) 36,37,45 and another theoretical study on TATB by Fedorov et al, 46 it is known that the GW approximation [47][48][49][50][51][52] can overcome this problem.…”

Section: Introductionmentioning

confidence: 99%

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

2015

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We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the TkatchenkoScheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)) and the vdW-DF method. Our results reveals that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

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Section: Introductionmentioning

confidence: 99%

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

2015

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“…After the basis set was tuned as described above, the Grimme parameters s6 (the scaling factor) and rij (the sum of vdW radii) were tuned to reproduce the structures and relative energies of molecular crystals α and γ nitrogen (Figure 1). The value of the C6 parameter was kept at 12.77 eV/Å 6 . These two phases are stable (local minima) at 0 pressure with the transition pressure from α (cubic phase) to γ (tetragonal phase) nitrogen of about 0.35 GPa [49].…”

Section: Tuning Of Dft Parametersmentioning

confidence: 99%

“…Most effective molecular HEDM contain nitrogen-and oxygen-containing heterocycles and/or NOx moieties [10]. The decomposition of such molecules usually leads to the release of COx, NOx and cyanogen molecules which are toxic or environmentally damaging [2][3][4][5][6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

“…Also desired are low cost of inputs and of synthesis as well as low environmental impact of both inputs and the products of decomposition. New HEDMs are actively researched experimentally as well as computationally [2][3][4][5][6][7][8][9]. Most effective molecular HEDM contain nitrogen-and oxygen-containing heterocycles and/or NOx moieties [10].…”

Section: Introductionmentioning

confidence: 99%

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A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

2015

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Abstract:We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg) nitrogen and molecular (vdW-bound) N8 crystals. Among several tested parametrizations of N-N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D) setup (atom-centered basis parameters and Grimme dispersion parameters) tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

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“…To correct DFT for missing vdW interactions, we used three types of corrections such as the Grimme 22 (G06), the Tkatchenko and Scheffler (TS) 23 corrections to the PBE, and the Ortmann, Bechstedt, and Schmidt (OBS) 24 correction to the PW91. 25 The self-consistent ground state of the system was determined by using a band-by-band conjugate gradient technique to minimize the total energy of the system with respect to the plane-wave coefficients. The electronic wave functions were obtained by a densitymixing minimization method 26 and the structures were relaxed by using the Broyden, Fletcher, Goldfard, and Shannon (BFGS) method.…”

Section: Methodsmentioning

confidence: 99%

Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

Dong

Liu

et al. 2015

J Chem Sci

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Periodic density functional theory with dispersion correction (DFT-D) was used to study the structural, electronic, and absorption properties of crystalline 5-nitramino-3, 4-dinitropyrazole (NADNP) under hydrostatic compression of 0-140 GPa. The results indicate that the PBE-G06 is the best functional for studying NADNP. As the pressure increases, the lattice of parameters, band gap, density of states and absorption spectra change regularly except for 126 GPa, where NADNP begins to decompose and form a new bond. An analysis of the band gap and density of states indicates that NADNP becomes more and more sensitive under compression. The absorption spectra show that NADNP has relatively high optical activity with increasing pressure.

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Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide

Cited by 15 publications

References 41 publications

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

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