Electronic and magnetic properties of single-layer FeCl2 with defects

The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most pref...

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Veröffentlicht in:	Physical review. B 2021-01, Vol.103 (1), p.014106
Hauptverfasser:	Ceyhan, E, Yagmurcukardes, M, Peeters, F M, Sahin, H
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Antiferromagnetism Antisite defects Charge density Crystal defects Electronic properties Electronic structure Ferric chloride Ferromagnetism First principles Iron chlorides Lattice vacancies Magnetic moments Magnetic properties Magnetism Metallicity
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