Magnetism and electronic structure calculations of Pd-TM alloys and hydrogen systems

Norio Nunomura, Masanori Hara, Satoshi Akamaru Information Technology Center

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

The electronic and magnetic properties of Pd-TM (Fe, Co, and, Ni) alloys and their hydrides have been studied using first-principles calculations by Korringa-Kohn-Rostoke Coherent potential approximation (KKR-CPA) Green's function method with density functional theory (DFT). The nature and the concentrations of the alloying elements and hydrogen have been examined. In addition, the magnetic properties associated with the density of states and the Fermi level in Pd-TM alloys and their hydrides are discussed. In particular, we find that the minority spin density of nickel (3d) has a sharp peak near the Fermi level. In the case of Fe and Co, the sharp peak exists above the Fermi level and this difference affects the spin polarization.

Original languageEnglish
Title of host publication8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
PublisherJohn Wiley and Sons Inc.
Pages1837-1841
Number of pages5
ISBN (Print)9781632660008
DOIs
StatePublished - 2013
Event8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8 - Waikoloa, HI, United States
Duration: 2013/08/042013/08/09

Publication series

Name8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
Volume3

Conference

Conference8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
Country/TerritoryUnited States
CityWaikoloa, HI
Period2013/08/042013/08/09

Keywords

  • Density functional theory
  • Electronic structures
  • KKR-CPA
  • Pd-TM alloys

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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