Theory of electron distributions and Cu63 and O17 nuclear quadrupole interactions in the high-Tc system YBa2Cu3O7

N. Sahoo; Sigrid Markert; T. P. Das; K. Nagamine

doi:10.1103/PhysRevB.41.220

Theory of electron distributions and Cu63 and O17 nuclear quadrupole interactions in the high-Tc system YBa2Cu3O7

N. Sahoo, Sigrid Markert, T. P. Das, K. Nagamine

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

A first-principles unrestricted Hartree-Fock cluster investigation has been carried out on the electronic structure of the YBa2Cu3O7 system. The results of this investigation provide satisfactory explanations of Cu63 and O17 nuclear-quadrupole-interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+. Cu+, O2-, and O- ions with actual charges departing significantly from the formal charges, indicating the importance of covalency effects.

Original language	English (US)
Pages (from-to)	220-224
Number of pages	5
Journal	Physical Review B
Volume	41
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.41.220
State	Published - 1990
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics

Access to Document

10.1103/PhysRevB.41.220

Cite this

@article{32b2b0cec2cf4ea6a8cd46b1c2be1c6b,

title = "Theory of electron distributions and Cu63 and O17 nuclear quadrupole interactions in the high-Tc system YBa2Cu3O7",

abstract = "A first-principles unrestricted Hartree-Fock cluster investigation has been carried out on the electronic structure of the YBa2Cu3O7 system. The results of this investigation provide satisfactory explanations of Cu63 and O17 nuclear-quadrupole-interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+. Cu+, O2-, and O- ions with actual charges departing significantly from the formal charges, indicating the importance of covalency effects.",

author = "N. Sahoo and Sigrid Markert and Das, {T. P.} and K. Nagamine",

year = "1990",

doi = "10.1103/PhysRevB.41.220",

language = "English (US)",

volume = "41",

pages = "220--224",

journal = "Physical Review B",

issn = "0163-1829",

publisher = "American Institute of Physics",

number = "1",

}

TY - JOUR

T1 - Theory of electron distributions and Cu63 and O17 nuclear quadrupole interactions in the high-Tc system YBa2Cu3O7

AU - Sahoo, N.

AU - Markert, Sigrid

AU - Das, T. P.

AU - Nagamine, K.

PY - 1990

Y1 - 1990

N2 - A first-principles unrestricted Hartree-Fock cluster investigation has been carried out on the electronic structure of the YBa2Cu3O7 system. The results of this investigation provide satisfactory explanations of Cu63 and O17 nuclear-quadrupole-interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+. Cu+, O2-, and O- ions with actual charges departing significantly from the formal charges, indicating the importance of covalency effects.

AB - A first-principles unrestricted Hartree-Fock cluster investigation has been carried out on the electronic structure of the YBa2Cu3O7 system. The results of this investigation provide satisfactory explanations of Cu63 and O17 nuclear-quadrupole-interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+. Cu+, O2-, and O- ions with actual charges departing significantly from the formal charges, indicating the importance of covalency effects.

UR - http://www.scopus.com/inward/record.url?scp=0000800409&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000800409&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.41.220

DO - 10.1103/PhysRevB.41.220

M3 - Article

C2 - 9992757

AN - SCOPUS:0000800409

SN - 0163-1829

VL - 41

SP - 220

EP - 224

JO - Physical Review B

JF - Physical Review B

IS - 1

ER -

Theory of electron distributions and Cu63 and O17 nuclear quadrupole interactions in the high-Tc system YBa2Cu3O7

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this