Fig. 5: Theoretical calculation results of Hg18Ga8Se8Cl32.
From: [Hg3Se2]2- cluster drives giant optical anisotropy and broad infrared transparency
a Band structure. b TDOS and PDOS plots. c Calculated birefringence. d Birefringence contributions of [Hg3Se2] and [Hg2Se2] units calculated via real-space atom-cutting method. e Comparison of polarizability anisotropy values among various linear units.
