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Fig. 2. (Color online) Projected density of states (PDOS) of PEDOT obtained by using various exchange-correlation functionals. Red, green, blue, and gray color represent the PDOS of C, S, O, and H, respectively. The letters denoted for each subfigure represent which method was used for structural relaxation and how the density of states were obtained. The exchange-correlation denoted for each subfigure was used for structural relaxation. NSCF represents non-self-consistent field calculation using HSE functional.
New Phys.: Sae Mulli 2021;71:1004~1009