2013
DOI: 10.1007/s10948-013-2142-3
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Effects of Excess or Deficiency of Oxygen Content on the Electronic Structure of High-T c Cuprates

Abstract: Band structure calculations are presented for large supercells of Ba 2 CuO 4 (BCO) with O-vacancies in planar or apical positions, and of superoxygenated La 2 CuO 4 (LCO) with oxygen interstitials in the La 2 O 2 layers. It is found that apical oxygen vacancies in BCO act as electron dopants and makes the electronic structure similar to that of hole doped LCO. Excess oxygen interstitials forming wires in the La 2 O 2 layers of LCO are shown to yield a much larger density-of-states at the Fermi energy than for … Show more

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Cited by 12 publications
(11 citation statements)
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“…From the electronic contribution to the specific heat, γ el , the electronic DoS at the Fermi level in a freeelectron model is obtained as N (E F ) = 17.8 states/(eV unit cell). This value should be compared to N (E F ) = 9.6 states/(eV unit cell) obtained from spin-polarized LDA band calculations 53 . Taking a reasonable estimate for the electron-phonon coupling λ = 0.2 into account 53 results in γ el = 1 3 π 2 k 2 B N (E F )(1 + λ) ≈ 7 mJ/(mol K 2 ).…”
Section: B Specific Heat and Thermal Expansionmentioning
confidence: 97%
“…From the electronic contribution to the specific heat, γ el , the electronic DoS at the Fermi level in a freeelectron model is obtained as N (E F ) = 17.8 states/(eV unit cell). This value should be compared to N (E F ) = 9.6 states/(eV unit cell) obtained from spin-polarized LDA band calculations 53 . Taking a reasonable estimate for the electron-phonon coupling λ = 0.2 into account 53 results in γ el = 1 3 π 2 k 2 B N (E F )(1 + λ) ≈ 7 mJ/(mol K 2 ).…”
Section: B Specific Heat and Thermal Expansionmentioning
confidence: 97%
“…The origin of the unusual physical properties, such as Kondo and heavy fermion behaviour, of some cerium compounds. 34,35 is believed to be due to an unusual 4f density of states peak at the Fermi level 36 depending on the onsite electron correlations. The calculations with reduced Hubbard U parameter (e.g., for U = 3 eV) indicate that the double peak 4f DOS in CeRhAl 4 Si 2 and CeIrAl 4 Si 2 and single peak 4f DOS in CePtAl 4 Si 2 (seen with U = 6.7 eV) shift towards the Fermi level (without significantly affecting the unoccupied 4f DOS) altering their coupling to the conduction electrons close to the Fermi level.…”
Section: G Electronic Structurementioning
confidence: 99%
“…Optic modes in underdoped cuprates are not efficient for long-range superconductivity, but acoustic modes grow in importance at higher doping. electronic interplane interaction is reduced in the former material because of less apical oxygens, and it makes the FS even more flat at optimal doping than in La 2 CuO 4 [44,48,49]. Additional ordering of dopants into static stripes has been suggested to lead to a segmentation of the FS and enhanced T C [50][51][52].…”
Section: Cupratesmentioning
confidence: 99%