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Materials exhibiting nodal‐line fermions promise superb impact on technology for the prospect of dissipationless spintronic devices. Among nodal‐line semimetals, the ZrSiX (X = S, Se, Te) class is the most suitable candidate for such applications. However, the surface chemical reactivity of ZrSiS and ZrSiSe has not been explored yet. Here, by combining different surface‐science tools and density functional theory, it is demonstrated that the formation of ZrSiS and ZrSiSe surfaces by cleavage is accompanied by the washing up of the exotic topological bands, giving rise to the nodal line. Moreover, while the ZrSiS has a termination layer with both Zr and S atoms, in the ZrSiSe surface, reconstruction occurs with the appearance of Si surface atoms, which is particularly prone to oxidation. It is demonstrated that the chemical activity of ZrSiX compounds is mostly determined by the interaction of the Si layer with the ZrX …
Publication date: 
1 May 2019

Danil W Boukhvalov, Raju Edla, Anna Cupolillo, Vito Fabio, Raman Sankar, Yanglin Zhu, Zhiqiang Mao, Jin Hu, Piero Torelli, Gennaro Chiarello, Luca Ottaviano, Antonio Politano

Biblio References: 
Volume: 29 Issue: 18 Pages: 1900438
Advanced Functional Materials