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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

Materials Science-Poland
Volume 34 (2016): Issue 3 (September 2016)
By:
Open Access
|Sep 2016

Figures & Tables

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
DOI: https://doi.org/10.1515/msp-2016-0073 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
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Language: English
Page range: 617 - 626
Submitted on: Dec 30, 2015
Accepted on: May 31, 2016
Published on: Sep 17, 2016
Published by: Wroclaw University of Science and Technology
In partnership with: Paradigm Publishing Services
Publication frequency: 4 times per year
Keywords:
superconductors,
electronic structure,
ab initio calculations,
density functional theory
Related subjects:
Materials sciences,
Materials sciences, other,
Nanomaterials,
Functional and smart materials,
Materials characterization and properties

© 2016 Maciej Łuszczek, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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