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Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment

TitleComplex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment
Publication TypeJournal Article
Year of Publication2015
AuthorsPetit, L, Paudyal, D, Mudryk, Y, Gschneidner, KA, Pecharsky, VK, Luders, M, Szotek, Z, Banerjee, R, Staunton, JB
JournalPhysical Review Letters
Volume115
Pagination207201
Date Published11
Type of ArticleArticle
ISBN Number0031-9007
Accession NumberWOS:000364413900017
Keywords1st-principles theory, cscl type compounds, exchange, fermi surfaces, gdm compounds, metals, rare-earths, self-interaction correction, systems, temperatures
Abstract

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5Kkbar(-1) for GdCd confirmed by our experimental measurements of +1.6 Kkbar(-1). Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data.

DOI10.1103/PhysRevLett.115.207201
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