Fig. 5: Orbital interaction and antibonding analysis of AgTl2I3.
From: Strong crystalline thermal insulation induced by extended antibonding states
Projected crystal orbital Hamilton population (-pCOHP) and (PDOS) analysis of (a) Ag1-I2/I3, b Ag2-I3, and (c) Tl-I1/I2/I3 orbital interactions in AgTl2I3. Positive and negative values of -pCOHP indicate bonding and anti-bonding states, respectively. The energy is shifted to the Fermi level at 0 eV. d Schematic of the orbital interaction involving the Tl (6s), Ag (4d), and I (5p) atoms. e Comparison of the maximum antibonding values of -pCOHP and the antibonding range below the Fermi level of AgTl2I3 with those of other thermal insulation materials21,39,48,88,89,90,91,92.
