Structural and electronic properties of Pb-doped Bi 2 Sr 2 Ca 2 Cu 3 O 10 : Comparison of LDA and GGA calculations

Camargo-Martínez, J. A.; Martínez-Pieschacón, D.J.; Baquero, R.

doi:10.1016/j.physc.2017.03.004

Cited by 2 publications

(2 citation statements)

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“…3 (d) shows the BiO layer PDOS with and without doping. Doping lifts the BiO bands above E F in accordance with the LSDA study by Lin et al [40], and also the recent Bi2223 DFT study of Camargo-Martínez et al [44] (where doping is done with Pb instead of O), meaning that SCAN is capable of capturing even these subtle effects of doping. The BiO pockets are removed also for the undoped BiO layer (which refers to the layer not at the same side with the O int ), but overall, doping effects are weak on this layer.…”

Section: B Doping Of Bi2212supporting

confidence: 83%

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Ab initio description of the Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ electronic structure

Nokelainen,

Lane,

Markiewicz

et al. 2020

Preprint

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Bi-Sr-Ca-Cu-O superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in these Bi-compounds lies close to an antiferromagnetic phase. Density functional theory calculations based on the strongly-constrained-andappropriately-normed (SCAN) exchange correlation functional in Bi2Sr2CuO6 and Bi2Sr2CaCu2O8 reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.

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Section: B Doping Of Bi2212supporting

confidence: 83%

“…In BSCCO, the local spin density approximation (LSDA) failed to produce copper magnetic moments [36][37][38][39][40]. The generalized gradient approximation (GGA) produced only marginal corrections to the LSDA [34,[41][42][43][44]. In 2009 Jarlborg suggested applying higher-order density gradient corrections to cuprates [45].…”

Section: Introductionmentioning

confidence: 99%