First principles cluster calculation of X-ray absorption spectra of La2CuO4

Mikio Eto

doi:10.1016/0921-4526(94)91282-3

First principles cluster calculation of X-ray absorption spectra of La₂CuO₄

Mikio Eto

Department of Physics

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

1 Citation (Scopus)

Abstract

The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO₆ and Cu₂O₁₁ for La_2-xSr_xCuO₄. The excitation energy for Cu 2p → 3d, which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a_1g orbital including Cu d_3z²-r².

Original language	English
Pages (from-to)	1565-1566
Number of pages	2
Journal	Physica B: Physics of Condensed Matter
Volume	194-196
Issue number	PART 2
DOIs	https://doi.org/10.1016/0921-4526(94)91282-3
Publication status	Published - 1994 Feb 2

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Electrical and Electronic Engineering

Access to Document

10.1016/0921-4526(94)91282-3

Cite this

@article{8fe13046ca5d4461a7078e15554f0408,

title = "First principles cluster calculation of X-ray absorption spectra of La2CuO4",

abstract = "The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO6 and Cu2O11 for La2-xSrxCuO4. The excitation energy for Cu 2p → 3d, which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a1g orbital including Cu d3z2-r2.",

author = "Mikio Eto",

year = "1994",

month = feb,

day = "2",

doi = "10.1016/0921-4526(94)91282-3",

language = "English",

volume = "194-196",

pages = "1565--1566",

journal = "Physica B: Physics of Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier",

number = "PART 2",

}

TY - JOUR

T1 - First principles cluster calculation of X-ray absorption spectra of La2CuO4

AU - Eto, Mikio

PY - 1994/2/2

Y1 - 1994/2/2

N2 - The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO6 and Cu2O11 for La2-xSrxCuO4. The excitation energy for Cu 2p → 3d, which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a1g orbital including Cu d3z2-r2.

AB - The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO6 and Cu2O11 for La2-xSrxCuO4. The excitation energy for Cu 2p → 3d, which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a1g orbital including Cu d3z2-r2.

UR - http://www.scopus.com/inward/record.url?scp=0028759797&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0028759797&partnerID=8YFLogxK

U2 - 10.1016/0921-4526(94)91282-3

DO - 10.1016/0921-4526(94)91282-3

M3 - Article

AN - SCOPUS:0028759797

SN - 0921-4526

VL - 194-196

SP - 1565

EP - 1566

JO - Physica B: Physics of Condensed Matter

JF - Physica B: Physics of Condensed Matter

IS - PART 2

ER -

First principles cluster calculation of X-ray absorption spectra of La₂CuO₄

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this