Effect of alloying of magnetic and non-magnetic low reactivity atoms into atomic chainстатья
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Дата последнего поиска статьи во внешних источниках: 9 июня 2014 г.
Аннотация:We have theoretically studied the possible formation of evenly
mixed Pt–X, Au–X, Pd–X bimetallic atomic chains (ACs) with
X¼Co, 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.