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High Throughput Procedure to Determine the Energy Levels of Carbon Crystals
New Phys.: Sae Mulli 2018; 68: 279~283
Published online March 30, 2018;
© 2018 New Physics: Sae Mulli.

Jai Seok AHN*

Department of Physics, Pusan National University, Busan 46241, Korea
Correspondence to:
Received February 6, 2018; Accepted February 13, 2018.
cc This is an open-access article distributed under the terms of the Creative Commons Attribution Non-Commercial License ( which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
To predict a new material with exotic physical properties, we introduce a new theoretical procedure for synthesizing an arbitrary crystal structure by filling the Wyckoff positions of a spacegroup. All the potential crystal structures of a given spacegroup are synthesized with the following three steps: First of all, independent sets of Wyckoff positions are generated. Secondly, the degrees of freedom in the generated sets are pre-optimized using the classical molecular dynamics method. Finally, the crystal structures are further refined using an ab-initio quantum mechanical calculation. We synthesized and compared the crystal structures and the energy levels of carbon crystals composed of less than 16 carbon atoms by using the procedure to generate and refine more than six thousands crystal structures. The utility of our method in predicting an extensive variety of carbon structures, including most of known ones, is demonstrated.
PACS numbers: 71.15.-m, 61.50.-f
Keywords: Carbon crystal, Crystal structure, Molecular dynamics, Band calculation, Condensed matter

March 2018, 68 (3)
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