Magnetic Volume Effect of Hydrogen Diffusion in Palladium

Abstract:

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

• Periodical: Solid State Phenomena (Volume 310)
• Pages: 29-33
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.310.29
• Online since: September 2020
• Authors: Sarantuya Nasantogtokh*, Xin Cui, Zhi Ping Wang
• Keywords: Electronic Properties, Hydrogen, Magnetic Moment, Palladium, Volume Expansion

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