First-principles study of electronic structure of $Bi_2Sr_2Ca_2Cu_3O_{10}$

Camargo-Martínez, J. A.; Espitia, Diego; Baquero, R.

doi:10.48550/arxiv.1307.4491

Cited by 4 publications

(7 citation statements)

References 27 publications

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“…A detailed study of the FS for form Opt is presented in ref. [8]. In this surface the important feature is the presence of the Bi-O pockets around the M point, that are in disagreement with the experimental data [12][13][14][15].…”

Section: Fermi Surfacementioning

confidence: 71%

“…The atomic positions of the other atoms forming the crystal structure of Bi-2223 remain without changes and can be found in the ref. [8]. As it can be seen from Table I, the displacements of O3 in the forms I and II produce important changes in the interatomic distances d Cu2−O3 and d Bi−O3 .…”

Section: Structuresmentioning

confidence: 92%

“…Each Cu2-O2 plane is followed by a Sr-O3 and Bi-O4 planes in that order. In a previous work [8] we optimized the c/a ratio and relaxed the internal parameters of the structure taking as starting point the experimental internal parameters given in [23]. Henceforth, we will refer to this optimized structure as form Opt (see Fig.…”

Section: Structuresmentioning

confidence: 99%

“…In a previous work [8] we calculated the electronic properties of Bi-2223 which show the Bi-O pockets problem meaning the presence of Bi-O bands at the Fermi energy (E F ) around the high symmetry point M in the irreducible Brillouin zone (IBZ). This problem appears in all the bismuth cuprates, a result which does not correspond to the experiment.…”

Section: Introductionmentioning

confidence: 99%

“…This problem appears in all the bismuth cuprates, a result which does not correspond to the experiment. This is an issue that has been present in the literature since long ago [8][9][10][11][12][13][14][15]. H. Lin et al showed that this issue can be solved by doping the bismuth cuprates with Pb [16,17].…”

Section: Introductionmentioning

confidence: 99%

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Detailed analysis of the Bi-O pockets problem in $Bi_2Sr_2Ca_2Cu_3O_{10}$

Camargo-Martínez,

Espitia,

Baquero

2013

Preprint

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The Bi-O pockets problem, namely, the appearance in theoretical ab initio calculations of the electronic band structure of Bi-cuprates of a pocket of states at the Fermi energy (EF ) that is attributed to states belonging to the Bi-O plane is an issue that still calls for more study. The Bi-O pockets are in contradiction with experiments. We have investigated the possible reasons for the disagreement. We checked that by using the experimental lattice and internal parameters without any optimization procedure, the Bi-O pockets do not appear at EF in agreement with experiment. Nevertheless, as pointed out by R. Kouba et al. [Phys. Rev. B 60, 9321 (1999)] optimization is compulsory to a band structure calculation that will describe appropriately the electronic properties. But starting with the experimental parameters a further optimization procedure previous to the actual ab initio calculation leads to the Bi-O pockets. Doping with 25% of Pb they disappear. From the several configurations that we have considered, we found two very simple ways in which the Bi-O pockets disappear without avoiding an optimization procedure previous to the calculation and without including a doping of any kind. In this paper, we report the effect of the slight displacement of the oxygen atom associated to the Sr-plane (O3) in the electronic properties of Bi2Sr2Ca2Cu3O10 (Bi-2223) with tetragonal structure (I4/mmm) using the Local Density Approximation (LDA). The slight displacement is performed after the system has been optimized. We determined the intervals of the O3 atomic positions for which calculations of the band structures show that the Bi-O bands emerge towards higher energies in agreement with the experimental results, thereby solving the Bi-O pockets problem. This procedure does not introduce foreign doping elements into the calculation. Our calculations present a good agreement with the angle-resolved photoemission spectroscopy (ARPES) and nuclear magnetic resonance (NMR) experiments. The two options found differ in the character (metallic or nonmetallic) of the Bi-O plane. There are no experiments to the best of our knowledge that determine this character for Bi-2223.

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Section: Fermi Surfacementioning

confidence: 71%

Section: Structuresmentioning

confidence: 92%

Section: Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Detailed analysis of the Bi-O pockets problem in $Bi_2Sr_2Ca_2Cu_3O_{10}$

Camargo-Martínez,

Espitia,

Baquero

2013

Preprint

Self Cite

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Effects of Pb doping on structural and electronic properties of Bi2Sr2Ca2Cu3O10

Camargo-Martínez

Baquero

2016

Physica C: Superconductivity and its Applications

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Pb doping effect in the Bi2Sr2Ca2Cu3O10 compound (Bi2223) on the structural and electronic properties were investigated, using the Local Density (LDA) and Virtual Crystal (VCA) approximations within the framework of the Density Functional Theory (DFT), taking as reference the procedure implemented by H.Lin et al. in the Bi2212 compound [Phys. Rev. Lett. 96 (2006) 097001]. Results show that, the incorporation of Pb-dopant in Bi2223 lead a rigid displacement of the Bi/Pb-O bands toward higher energies, with a null contribution at the Fermi level, around the high symmetry point M in the irreducible Brillouin zone, for Pb doping concentration equal to or more than 26%, avoiding the presence of the so-called Bi-O pockets in the Fermi surface, in good agreement with angle-resolved photoemission spectroscopy (ARPES) and nuclear magnetic resonance (NMR) experiments, although a slight metallic character of the Bi-O bonds is still observed which would disagree with some experimental reports. The calculations show that the changes on the structural properties are associated to the presence or absence of the Bi-O pockets in the Fermi surface.

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