Table 2 The experimental structural details used for LDA calculations for Tl-122, and that of K-122 reported in ref.23; refined in Fmmm space group.
From: Anomalous magneto-elastic and charge doping effects in thallium-doped BaFe2As2
T(K) | a (Å) | b (Å) | a/b-1 | c (Å) | arsenic z coordinate | |
|---|---|---|---|---|---|---|
BaFe2As2 | ~2 K | 5.6157(2) | 5.5718(2) | 7.87 × 10−3 | 12.9424(4) | 0.35375(3) |
Ba1-xTlxFe2As2 (x = 0.09) | 15 K | 5.5973(2) | 5.5607(2) | 6.57 × 10−3 | 13.0024(4) | 0.35414(7) |
Ba1-xKxFe2As2 (x = 0.1) | ~2 K | 5.5997(1) | 5.5587(1) | 7.38 × 10−3 | 13.0031(4) | 0.35405(3) |
