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. 2016 Nov 18;6:37528. doi: 10.1038/srep37528

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Copyright © 2016, The Author(s)

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(a) Electronic band structure and total DOS of K₄ phosphorus using the PBE (blue lines) and the HSE06 hybrid functionals (red lines). (b) Isosurces (0.76 e/Å³) of the total valence electron density calculated using the PBE functionals. (c) Variation of band gap versus pressure calculated with the PBE and GGA-D2 functionals, respectively.