Table 1 Optimized crystal unit cell parameters of ternary RBaCl3 (R = Tl and Cs) compounds.
From: DFT analysis of wide band gap TlBaCl3 and CsBaCl3 chloroperovskites for UV applications
Structural Specification | TlBaCl3 | CsBaCl3 |
|---|---|---|
a0 (Å) | 5.98 | 6.03 |
V0 (a.u.3) | 1445.63 | 1479.84 |
B(GPa) | 17.95 | 17.19 |
Bˊ | 5.88 | 5.54 |
E0 (Ry) | -59626.20 | -34629.16 |
