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The first-principles study of the oxidized Co nanowires at the step edges of a vicinal Pt(111) surface’статья
- Авторы: Koshelev I.S., Bazhanov D.I.
- Журнал: В печати (submitted)
- Год издания: 2019
- Аннотация: In this paper we present an ab initio based comparative study of the magnetic properties and stability of the pure and oxidized Co monoatomic nanowires at the step edges of a vicinal Pt(111) surface. Two kind of steps with A- and B-type facets were used to simulate the most stable atomic structures of these nanowires following the selective oxidation of step edges on a vicinal Pt(111) surface observed experimentally. The first-principles spin-polarized calculations of nanowires show that local magnetic moment, spin coupling and magnetic anisotropy energy of Co atoms can be changed drastically by oxygen and depend sensitively on its coverage. It is shown that oxidized Co nanowire can exhibit the magnetic bi-stability between ferroand antiferro- spin states, which can be tailored artificially by applying an external field. Finally, an atomistic thermodynamic approach was employed to examine the relative stability of oxidized Co nanowires with respect to the pure ones at the ambient (p;T)-conditions.
- Добавил в систему: Бажанов Дмитрий Игоревич