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Effect of alloying of magnetic and non‐magnetic low reactivity atoms into atomic chain
Author(s) -
Tsysar Kseniya M.,
Bazhanov Dmitry I.,
Smelova Ekaterina M.,
Saletsky Alexander M.
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201349127
Subject(s) - bimetallic strip , antiferromagnetism , ferromagnetism , materials science , alloy , zigzag , condensed matter physics , crystallography , chemistry , metallurgy , metal , physics , geometry , mathematics
We have theoretically studied the possible formation of evenly mixed Pt–X, Au–X, Pd–X bimetallic atomic chains (ACs) with X = Co, Fe, and Ni. The results show that Pt–Fe ACs are the most energetically favorable. First principles calculations revealed that the energy of alloy formation is dependent on the d‐band filling of the magnetic component (Fe, Co, and Ni). Thus, we found that formation of stable evenly mixed ACs with Ni atoms as the magnetic component is not possible. Moreover, we found that the alloying energy is dependent on the geometry of the AC. We found that the energy of alloy formation remains unchanged in linear ACs and drastically decreases by ∼1 eV under chain contraction, accompanied by a transition of the AC from a linear to a zigzag configuration. Our electronic structure calculations revealed the emergence of a ferromagnetic transition under stretching of the AC in all the bimetallic chains with Fe atoms as the magnetic component (Pt–Fe, Pd–Fe, and Au–Fe) from the ferromagnetic to the antiferromagnetic state.