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Understanding and prediction of electronic-structure-driven physical behaviors in rare-earth compounds

TitleUnderstanding and prediction of electronic-structure-driven physical behaviors in rare-earth compounds
Publication TypeJournal Article
Year of Publication2013
AuthorsPaudyal, D, Pathak, AK, Pecharsky, VK, Gschneidner, KA
JournalJournal of Physics-Condensed Matter
Date Published10
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000324307000027
Keywordsexcitations, field, hoal2, lda+u method, magnetic-properties, single-crystal, spin-reorientation, temperature heat-capacities, thermal-properties, transition

mportance of these effects. Here we consider rare-earth dialuminides as model systems and show that the low temperature anomalies observed in these systems are due to the variation of both exchange and crystal field splitting leading to anomalous intra-site correlated-4f and itinerant-5d electronic states near the Fermi level. From calculations supported by experiments we uncover that HoAl2 is unique among rare-earth dialuminides, in that it undergoes a cubic to orthorhombic distortion leading to a spin reorientation. Calculations of a much more extended family of mixed rare-earth dialuminides reveal an additional degree of complexity: the effective quadrupolar moment of the lanthanides changes sign as a function of lanthanide concentration, leading to a change in the sign of the anisotropy constant. At this point the quadrupolar interactions are effectively reduced to zero, giving rise to lattice instability and leading to new phenomena. This study shows a clear picture that accurate evaluation of the exchange, crystal field splitting and shape of the charge densities allows one to understand, predict and control the physical behaviors of rare-earth materials.

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