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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

Maciej Łuszczek
Maciej Łuszczek
   | 17 sept. 2016
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Article Category: Research Article
Publié en ligne: 17 sept. 2016
Pages: 617 - 626
Reçu: 30 déc. 2015
Accepté: 31 mai 2016
DOI: https://doi.org/10.1515/msp-2016-0073
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© 2016 Maciej Łuszczek, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

Total energy versus cell volume curve for Cel23 system from the LSDA calculations (Birch-Murnaghan fit).
Total energy versus cell volume curve for Cel23 system from the LSDA calculations (Birch-Murnaghan fit).

Fig. 2

Total energy versus cell volume curve for Ce123 system from the LSDA+U calculations (Birch-Murnaghan fit).
Total energy versus cell volume curve for Ce123 system from the LSDA+U calculations (Birch-Murnaghan fit).

Fig. 3

Total energy versus cell volume curve for Ce123 system at the finite temperature T = 500 K from the LSDA+DMFT calculations (Birch-Murnaghan fit; spline interpolation used as a guide to the eye).
Total energy versus cell volume curve for Ce123 system at the finite temperature T = 500 K from the LSDA+DMFT calculations (Birch-Murnaghan fit; spline interpolation used as a guide to the eye).

Fig. 4

Total energy versus cell volume curve for Ce123 system at the finite temperature T = 700 K from the LSDA+DMFT calculations (Birch-Murnaghan fit; spline interpolation used as a guide to the eye).
Total energy versus cell volume curve for Ce123 system at the finite temperature T = 700 K from the LSDA+DMFT calculations (Birch-Murnaghan fit; spline interpolation used as a guide to the eye).

Fig. 5

Pressure versus cell volume from Birch-Murnaghan equation of state for LSDA+DMFT at T = 500 K.
Pressure versus cell volume from Birch-Murnaghan equation of state for LSDA+DMFT at T = 500 K.

Fig. 6

Ce 4f “spin-up” and “spin-down” density of states against a background of the total density of states of the Ce123 system for different volumes (expressed as V/Vo ratios) from the LSDA+DMFT at T = 700 K. The Fermi level EF was put at 0 eV.
Ce 4f “spin-up” and “spin-down” density of states against a background of the total density of states of the Ce123 system for different volumes (expressed as V/Vo ratios) from the LSDA+DMFT at T = 700 K. The Fermi level EF was put at 0 eV.

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.

SitexyzrMTval.sem.
Ce0.50.50.50002.8006s 6p 5d 4f5p
Ba0.50.50.18433.5926s 5p 5d 4f5s
Ba0.50.5-0.18433.5926s 5p 5d 4f5s
Cu(1)0.00.00.00001.8724s 4p 3d
Cu(2)0.00.00.35561.9854s 4p 3d
Cu(2)0.00.0-0.35561.9854s 4p 3d
O(1)0.00.50.00001.8372s 2p
O(2)0.50.00.37731.7212s 2p
O(2)0.50.0-0.37731.7212s 2p
O(3)0.00.50.37891.7602s 2p
O(3)0.00.5-0.37891.7602s 2p
O(4)0.00.00.15841.6602s 2p
O(4)0.00.0-0.15841.6602s 2p
O(5)0.50.00.00001.8012s 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]
LSDA01230.297.3771140.7
LSDA+U01198.667.3134160.9
LSDA+DMFT5001271.777.4591178.0
LSDA+DMFT7001197.297.3106441.2
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