Discrete-variational Dirac-Slater calculation on valence band XPS for UC

Masayoshi Kurihara, Masaru Hirata, Rika Sekine, Jun Onoe, Hirohide Nakamatsu, T. Mukoyama, Hirohiko Adachi

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We have performed relativistic molecular orbital calculations for the valence band structure of uranium monocarbide (UC), using the discrete-variational Dirac-Slater (DV-DS) method. We examine three kinds of model clusters (UC6, CU6, CU6C18) for the bulk electronic structure of UC. The calculated valence band spectrum (CU6C18) agrees with the experimental X-ray spectrum at peak position and intensities as well. The peaks in the experimental spectrum are assigned to the corresponding U and C orbital components.

Original languageEnglish
Pages (from-to)128-132
Number of pages5
JournalJournal of Alloys and Compounds
Volume283
Issue number1-2
Publication statusPublished - 1999

Fingerprint

Valence bands
X ray photoelectron spectroscopy
Orbital calculations
Uranium
Molecular orbitals
Band structure
Electronic structure
X rays

Keywords

  • Dirac-Slater
  • DV-DS
  • UC
  • Uranium monocarbide
  • XPS

ASJC Scopus subject areas

  • Metals and Alloys

Cite this

Kurihara, M., Hirata, M., Sekine, R., Onoe, J., Nakamatsu, H., Mukoyama, T., & Adachi, H. (1999). Discrete-variational Dirac-Slater calculation on valence band XPS for UC. Journal of Alloys and Compounds, 283(1-2), 128-132.

Discrete-variational Dirac-Slater calculation on valence band XPS for UC. / Kurihara, Masayoshi; Hirata, Masaru; Sekine, Rika; Onoe, Jun; Nakamatsu, Hirohide; Mukoyama, T.; Adachi, Hirohiko.

In: Journal of Alloys and Compounds, Vol. 283, No. 1-2, 1999, p. 128-132.

Research output: Contribution to journalArticle

Kurihara, M, Hirata, M, Sekine, R, Onoe, J, Nakamatsu, H, Mukoyama, T & Adachi, H 1999, 'Discrete-variational Dirac-Slater calculation on valence band XPS for UC', Journal of Alloys and Compounds, vol. 283, no. 1-2, pp. 128-132.
Kurihara M, Hirata M, Sekine R, Onoe J, Nakamatsu H, Mukoyama T et al. Discrete-variational Dirac-Slater calculation on valence band XPS for UC. Journal of Alloys and Compounds. 1999;283(1-2):128-132.
Kurihara, Masayoshi ; Hirata, Masaru ; Sekine, Rika ; Onoe, Jun ; Nakamatsu, Hirohide ; Mukoyama, T. ; Adachi, Hirohiko. / Discrete-variational Dirac-Slater calculation on valence band XPS for UC. In: Journal of Alloys and Compounds. 1999 ; Vol. 283, No. 1-2. pp. 128-132.
@article{1439ba4d4b174a8790e70390f764f3d6,
title = "Discrete-variational Dirac-Slater calculation on valence band XPS for UC",
abstract = "We have performed relativistic molecular orbital calculations for the valence band structure of uranium monocarbide (UC), using the discrete-variational Dirac-Slater (DV-DS) method. We examine three kinds of model clusters (UC6, CU6, CU6C18) for the bulk electronic structure of UC. The calculated valence band spectrum (CU6C18) agrees with the experimental X-ray spectrum at peak position and intensities as well. The peaks in the experimental spectrum are assigned to the corresponding U and C orbital components.",
keywords = "Dirac-Slater, DV-DS, UC, Uranium monocarbide, XPS",
author = "Masayoshi Kurihara and Masaru Hirata and Rika Sekine and Jun Onoe and Hirohide Nakamatsu and T. Mukoyama and Hirohiko Adachi",
year = "1999",
language = "English",
volume = "283",
pages = "128--132",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier BV",
number = "1-2",

}

TY - JOUR

T1 - Discrete-variational Dirac-Slater calculation on valence band XPS for UC

AU - Kurihara, Masayoshi

AU - Hirata, Masaru

AU - Sekine, Rika

AU - Onoe, Jun

AU - Nakamatsu, Hirohide

AU - Mukoyama, T.

AU - Adachi, Hirohiko

PY - 1999

Y1 - 1999

N2 - We have performed relativistic molecular orbital calculations for the valence band structure of uranium monocarbide (UC), using the discrete-variational Dirac-Slater (DV-DS) method. We examine three kinds of model clusters (UC6, CU6, CU6C18) for the bulk electronic structure of UC. The calculated valence band spectrum (CU6C18) agrees with the experimental X-ray spectrum at peak position and intensities as well. The peaks in the experimental spectrum are assigned to the corresponding U and C orbital components.

AB - We have performed relativistic molecular orbital calculations for the valence band structure of uranium monocarbide (UC), using the discrete-variational Dirac-Slater (DV-DS) method. We examine three kinds of model clusters (UC6, CU6, CU6C18) for the bulk electronic structure of UC. The calculated valence band spectrum (CU6C18) agrees with the experimental X-ray spectrum at peak position and intensities as well. The peaks in the experimental spectrum are assigned to the corresponding U and C orbital components.

KW - Dirac-Slater

KW - DV-DS

KW - UC

KW - Uranium monocarbide

KW - XPS

UR - http://www.scopus.com/inward/record.url?scp=0033079057&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033079057&partnerID=8YFLogxK

M3 - Article

VL - 283

SP - 128

EP - 132

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

IS - 1-2

ER -