Occupied electronic states of single-crystal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Bi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi></m

Meyer, Harry M.; Hill, D. M.; Weaver, J. H.; Nelson, David L.; Gallo, C. F.

doi:10.1103/physrevb.38.7144

Cited by 83 publications

(11 citation statements)

References 13 publications

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“…5B. The shi of energy is calculated to be about 1.3 eV, concurring with that proposed by Meyer III and co. 33 The second set of peaks at 135.0 eV for 3d 5/2 suggests the presence of Sr-O bonding. The rst set of 4f 7/2 and 4f 5/2 peaks occur at 158.3 eV and 163.8 eV, respectively, with a peak separation of about 5.5 eV.…”

Section: Bsccosupporting

confidence: 88%

“…The binding energy of the rst 3d 5/2 peak is at 132.4 eV with the corresponding 3d 3/2 peak at 133.7 eV. 33 The remaining peaks suggest other possible oxygen bonding such as Sr-O and Bi-O. 34 As for the Ca2p high resolution spectrum, there were 2 components of spin-orbit coupling at 347.0 and 350.5 eV, as well as 348.9 and 352.4 eV for 2p 3/2 and 2p 1/2 , respectively.…”

Section: Bsccomentioning

confidence: 90%

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High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

et al. 2015

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As the world progresses towards green and cost-effective energy applications, it is imperative to discover and introduce viable electrocatalysts to replace platinum, which is expensive and scarce. High-temperature superconductors have been intensively studied at the end of the 20 th century owing to their unique electrical behaviour; nonetheless, we wish to show their interesting electrocatalytic properties as well.This work seeks to investigate the feasibility of two high-temperature superconductors, YBa 2 Cu 3 O 7 (YBCO) and Bi 2 Sr 2 CaCu 2 O 8 (BSCCO) in catalysing the hydrogen evolution and oxygen reduction reactions electrochemically. These materials can be easily synthesized by solid state reactions and this in combination with the fairly impressive electrocatalytic properties displayed in our study, mean that they definitely possess the potential to replace platinum as prospective electrocatalysts.

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Section: Bsccosupporting

confidence: 88%

Section: Bsccomentioning

confidence: 90%

High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

et al. 2015

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“…Initial structural parameters are adopted from the previous experimental reports. [14,17,19] To analyze partial DOS, centroids of DOS peaks are calculated by [41][42][43]…”

Section: Methodsmentioning

confidence: 99%

“…Initial structural parameters are adopted from the previous experimental reports . To analyze partial DOS, centroids of DOS peaks are calculated by

E_{centroid} = \frac{\int_{E_{\min}}^{E_{\max}} italicED ((), E) italicdE}{\int_{E_{\min}}^{E_{\max}} D ((), E) italicdE}

where D ( E ) is the DOS as the function of energy ( E ).…”

Section: Methodsmentioning

confidence: 99%

Investigation of structural and electronic properties by pnictogen substitution in the layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb)

Muhammady

Erlyanti

Widita

et al. 2019

Int J of Quantum Chemistry

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We study the structural and electronic properties of p-type layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb), calculated by first principles. Pn substitution from P to Sb increases D 2d-type local symmetry distortions at ZnPn 4 and OLa 4 tetrahedra. (LaO) ZnP and (LaO)ZnAs exhibit direct band gaps (Γ ! Γ) of 0.621 eV and 0.528 eV, respectively, while (LaO)ZnSb exhibits an indirect band gap (Γ ! 0.2Λ) of 0.029 eV. The band gaps come from valence Pn p x /p y and conduction Zn 4s states. Moreover, the substitution increases split-off energy at Z and Γ points. We find localized valence degeneracy-lifted Zn 3d states because of the possible second-order Jahn-Teller effect, which induces the local symmetry distortions. The localized Zn 3d states are followed by minor bonding s-p hybridization of Zn and Pn. Above them, we show major bonding s-p hybridization; O 2p states in electron-blocking [LaO] + layers, which are essential for thermoelectricity; and nonbonding Pn p states near Fermi level. In the conduction band, antibonding s-p hybridization is found. Our result shows new insights and findings of structural and electronic properties, which explain previous experimental results, as the focus of this study is related to inorganic chemistry. This study is important for future functional device applications.

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“…In this work, the four divisions are only to differ between the two peaks of bonding levels. and O2 have the same DOS shape, thus, O 2p states are mentioned without assigning k. We calculate DOS centroids (E centroid ) for analyzing the PDOS using the expression [81][82][83] CuCh can be inferred as natural superlattice systems, which may provide the thermoelectricity applications. 15,16 Regarding the thermoelectricity, from eqn (2), we predict S using the term À(dD(E)/dE) calculated at E $ E F .…”

Section: Band Structuresmentioning

confidence: 99%

Influence of Ch substitution on structural, electronic, and thermoelectric properties of layered oxychalcogenides (La_0.5Bi_0.5O)CuCh (Ch = S, Se, Te): a new insight from first principles

2020

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Occupied electronic states of single-crystalBi2Ca1+xSr

Cited by 83 publications

References 13 publications

High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

Investigation of structural and electronic properties by pnictogen substitution in the layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb)

Influence of Ch substitution on structural, electronic, and thermoelectric properties of layered oxychalcogenides (La_0.5Bi_0.5O)CuCh (Ch = S, Se, Te): a new insight from first principles

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Occupied electronic states of single-crystalBi2Ca1+xSr

Cited by 83 publications

References 13 publications

High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

High temperature superconducting materials as bi-functional catalysts for hydrogen evolution and oxygen reduction

Investigation of structural and electronic properties by pnictogen substitution in the layered oxypnictides (LaO)ZnPn (Pn = P, As, Sb)

Influence of Ch substitution on structural, electronic, and thermoelectric properties of layered oxychalcogenides (La0.5Bi0.5O)CuCh (Ch = S, Se, Te): a new insight from first principles

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Influence of Ch substitution on structural, electronic, and thermoelectric properties of layered oxychalcogenides (La_0.5Bi_0.5O)CuCh (Ch = S, Se, Te): a new insight from first principles