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

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

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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
DOIs
Publication statusPublished - Jan 1 1999

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Keywords

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

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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