論文

査読有り
2011年8月

Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange-Correlation Energy Functionals

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • Shugo Suzuki
  • ,
  • Hidehisa Ohta
  • ,
  • Takumi Komatsu
  • ,
  • Sho Yasuda

80
8
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1143/JPSJ.80.084603
出版者・発行元
PHYSICAL SOC JAPAN

We study the dependence of the structural properties of uranium monochalcogenides, UX where X = S, Se, and Te, as well as their electronic ones on the exchange-correlation energy functionals within the spin density functional theory, carrying out all electron calculations by the fully relativistic full-potential linear-combination-of-atomic-orbitals method. We employ two functionals of the local spin density approximation (LSDA) and two functionals of the generalized gradient approximations (GGA); the former two are the Perdew-Zunger and Perdew-Wang functionals and the latter two are the Perdew-Burke-Ernzerhof (PBE) and PBEsol functionals. We also examine the effects of the relativistic correction to the LSDA exchange part of each functional. We find that, for lattice constants, bulk moduli, and cohesive energies, the results of the calculations using the PBE functional are in the best agreement with the experimental results. On the contrary, we find that calculated total magnetic moments and one-electron energies are almost the same for all the LSDA and GGA functionals employed in this work, failing to improve the agreement between the calculated and experimental results even if the gradient and relativistic corrections are included. We also find that the relativistic correction plays minor roles in both the structural and electronic properties.

リンク情報
DOI
https://doi.org/10.1143/JPSJ.80.084603
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000293836400021&DestApp=WOS_CPL
ID情報
  • DOI : 10.1143/JPSJ.80.084603
  • ISSN : 0031-9015
  • Web of Science ID : WOS:000293836400021

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