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Structure of the clean Gd5Ge4(010) surface

TitleStructure of the clean Gd5Ge4(010) surface
Publication TypeJournal Article
Year of Publication2013
AuthorsYuen, CD, Miller, GJ, Lei, HP, Wang, CZ, Thiel, PA
JournalJournal of Physics-Condensed Matter
Date Published12
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000327138300012
Keywordsalloys, crystal-structures, gd, gd(0001) surface, gd-5(sixge1-x)(4), germanium, identification, magnetic refrigeration, magnetocaloric materials, system

direction in the bulk structure. Density functional theory (DFT) shows that the surface energy of the (0001) plane of hexagonal close-packed Gd is lower than that of the (111) plane of diamond-type Ge, suggesting that surfaces of Gd5Ge4 (for comparable density) should be rich in Gd. Indeed, DFT shows that among the bulk terminations of Gd5Ge4, a pure Ge termination is not favored. Each of the three remaining terminations (two pure Gd and one mixed, Gd-Ge) has its minimum surface energy in a different range of the possible Gd chemical potentials, indicating that different terminations may be stable under different conditions. DFT shows that the heights of the steps between dissimilar terraces, measured in STM, are consistent with the two pure Gd terminations.

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Surface Structures

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