### Abstract

A careful study of nonstoichiometry effects for the O(1), O(2), O(3), and O(4) constituents is performed using a real-space scattering cluster coherent-potential approximation method. By increasing successively the cluster size, a numerically optimal convergence of the effective scattering amplitudes can be obtained. In order to calculate spectral quantities such as the density of states (DOS) and componentlike DOS, these scattering amplitudes are then used for rather large clusters of up to 160 atoms. We find that a cluster size of about 70 atoms guarantees reliable effective scattering amplitudes. As an application the calculation of x-ray emission and x-ray photoemission spectra and of the spherical part of the Hopfield parameter as a function of nonstoichiometry is shown.

Original language | English |
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Pages (from-to) | 1973-1978 |

Number of pages | 6 |

Journal | Physical Review B |

Volume | 41 |

Issue number | 4 |

DOIs | |

Publication status | Published - 1990 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B*,

*41*(4), 1973-1978. https://doi.org/10.1103/PhysRevB.41.1973

**Nonstoichiometry studies of the Y-Ba-Cu-O system in terms of a real-space scattering coherent-potential approximation.** / Szunyogh, L.; Schadler, G. H.; Weinberger, P.; Monnier, R.; Podloucky, R.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 41, no. 4, pp. 1973-1978. https://doi.org/10.1103/PhysRevB.41.1973

}

TY - JOUR

T1 - Nonstoichiometry studies of the Y-Ba-Cu-O system in terms of a real-space scattering coherent-potential approximation

AU - Szunyogh, L.

AU - Schadler, G. H.

AU - Weinberger, P.

AU - Monnier, R.

AU - Podloucky, R.

PY - 1990

Y1 - 1990

N2 - A careful study of nonstoichiometry effects for the O(1), O(2), O(3), and O(4) constituents is performed using a real-space scattering cluster coherent-potential approximation method. By increasing successively the cluster size, a numerically optimal convergence of the effective scattering amplitudes can be obtained. In order to calculate spectral quantities such as the density of states (DOS) and componentlike DOS, these scattering amplitudes are then used for rather large clusters of up to 160 atoms. We find that a cluster size of about 70 atoms guarantees reliable effective scattering amplitudes. As an application the calculation of x-ray emission and x-ray photoemission spectra and of the spherical part of the Hopfield parameter as a function of nonstoichiometry is shown.

AB - A careful study of nonstoichiometry effects for the O(1), O(2), O(3), and O(4) constituents is performed using a real-space scattering cluster coherent-potential approximation method. By increasing successively the cluster size, a numerically optimal convergence of the effective scattering amplitudes can be obtained. In order to calculate spectral quantities such as the density of states (DOS) and componentlike DOS, these scattering amplitudes are then used for rather large clusters of up to 160 atoms. We find that a cluster size of about 70 atoms guarantees reliable effective scattering amplitudes. As an application the calculation of x-ray emission and x-ray photoemission spectra and of the spherical part of the Hopfield parameter as a function of nonstoichiometry is shown.

UR - http://www.scopus.com/inward/record.url?scp=35949013558&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=35949013558&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.41.1973

DO - 10.1103/PhysRevB.41.1973

M3 - Article

AN - SCOPUS:35949013558

VL - 41

SP - 1973

EP - 1978

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 4

ER -