Mapping structure–property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory

Brookes, J.R.; Kumar, V.J.; Jones, I.M.; Summers, A.M.; Bird, S.A.; Low, P.J.; Moggach, S.A.; Spagnoli, D.

doi:10.1107/S2052520626006220

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 11
Density of states of pTolOV at 0, 2.30 and 2.73 GPa calculated at the Γ-point. Energy here has been scaled such that the valence band maximum (VBM) is at 0 eV. Only contributors to the DOS over 3% are shown in legend. Negative DOS refers to the spin-down channel, positive refers to spin-up. (a) Total DOS, (b) DOS with total excluded, (c) DOS around the band gap. (d) HSE06 calculated charge density difference between conductance band and valence band in pTolOV at 0 and 2.73 GPa. Isosurface value = 0.002.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 4| August 2026|

https://doi.org/10.1107/S2052520626006220

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