Structural properties of hypothetical CeBa₂Cu₃O₇ compound from LSDA+DMFT calculations

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Initial setup for the calculations: relative positions x, y and z in the CeBa2Cu3TaO7 unit cell, muffin-tin radii rMT (in a_u_), valence (val_) and semicore (sem_) orbitals included in the initial basis set_ Note that O(5) is treated as an empty sphere_

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

The equilibrium cell volume V0, lattice parameter a0 and bulk modulus B0 of Ce123 obtained from the Birch-Murnaghan fits in LSDA, LSDA+U and LSDA+DMFT_

	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