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Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure type as a case-study
Celine Barreteau, Jean-Claude Crivello, Jean-Marc Joubert +1
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investiga…
Correlations between stacked structures and weak itinerant magnetic properties of La Y Ni compounds
Valérie Paul-Boncour, Jean-Claude Crivello, Nicolas Madern +5
Hexagonal LaNi and rhombohedral YNi are weak itinerant antiferromagnet (wAFM) and ferromagnet (wFM), respectively. The crystal structure and magnetic properties of…
Relation between the weak itinerant magnetism in Ni compounds ( = Y, La) and their stacked crystal structures
Jean-Claude Crivello, Valérie Paul-Boncour
The weak itinerant magnetic properties of Ni compounds with = {Y, La} have been investigated using electronic band structure calculations in the relation with their po…