General information SACADA Check your allotrope

SACADA Database Code: 116

Topology: etk

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: Fm-3c
Pearson: cF256
Coordination Number (CN): 3

Year: 2017

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Data

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs

etk (SACADA #116)2.2080.471SACADA¹
etkdoi: 10.1007/s11224-016-0782-1 
¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy of carbon allotropes.

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Total energy calculations

We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) package¹ to calculate the total energy of carbon allotropes. The Generalized Gradient Approximation² (GGA) for exchange-correlational functional is used everywhere. The energy cutoff set to 600 eV. Fully automatic Γ-centered k-points mesh with a reciprocal-space resolution of 2π × 0.025 Å−1 is applied. We used tetrahedron method with Blöchl corrections to perform the k-point integration. The convergence thresholds are set at 10−6 eV for energy and 10−5 eV Å−1 for ionic forces.

References

¹ G. Kresse, J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. 1996, B 54, 11169–11186.

² J. P. Perdew, K. Burke, M. Ernzerhof Generalized gradient approximation made simple . Phys. Rev. Lett. 1996, 77, 3865–3868.

© 2016 – 2022 SCTMS  Team References support@sacada.info
Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976