Site | x | y | z | rMT | val. | sem. |
---|---|---|---|---|---|---|
Ce | 0.5 | 0.5 | 0.5000 | 2.800 | 6s 6p 5d 4f | 5p |
Ba | 0.5 | 0.5 | 0.1843 | 3.592 | 6s 5p 5d 4f | 5s |
Ba | 0.5 | 0.5 | -0.1843 | 3.592 | 6s 5p 5d 4f | 5s |
Cu(1) | 0.0 | 0.0 | 0.0000 | 1.872 | 4s 4p 3d | |
Cu(2) | 0.0 | 0.0 | 0.3556 | 1.985 | 4s 4p 3d | |
Cu(2) | 0.0 | 0.0 | -0.3556 | 1.985 | 4s 4p 3d | |
O(1) | 0.0 | 0.5 | 0.0000 | 1.837 | 2s 2p | |
O(2) | 0.5 | 0.0 | 0.3773 | 1.721 | 2s 2p | |
O(2) | 0.5 | 0.0 | -0.3773 | 1.721 | 2s 2p | |
O(3) | 0.0 | 0.5 | 0.3789 | 1.760 | 2s 2p | |
O(3) | 0.0 | 0.5 | -0.3789 | 1.760 | 2s 2p | |
O(4) | 0.0 | 0.0 | 0.1584 | 1.660 | 2s 2p | |
O(4) | 0.0 | 0.0 | -0.1584 | 1.660 | 2s 2p | |
O(5) | 0.5 | 0.0 | 0.0000 | 1.801 | 2s 2p |
T [K] | V0 [a.u.3] | a0 [a.u.] | B0 [GPa] | |
---|---|---|---|---|
LSDA | 0 | 1230.29 | 7.3771 | 140.7 |
LSDA+U | 0 | 1198.66 | 7.3134 | 160.9 |
LSDA+DMFT | 500 | 1271.77 | 7.4591 | 178.0 |
LSDA+DMFT | 700 | 1197.29 | 7.3106 | 441.2 |