The effect of oxygen vacancy on magnetism of geometrically frustrated triangular lattice CuFeO2: Ab initio study

• Published in: Journal of magnetism and magnetic materials Vol. 486; p. 165295
• Main Authors: Shi, Liran, Yan, Xunwang, Ju, Lin, Tian, Junlong, Xia, Zhengcai
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.09.2019; Elsevier BV
• Subjects: Ab initio; Antiferromagnetism; Conductors; Crystal structure; Crystals; CuFeO2; Electronic structure; Ferromagnetism; Frustrated magnetism; Lattice parameters; Lattice vacancies; Magnetic properties; Magnetism; Oxygen; Oxygen vacancy; Stability analysis; Structural analysis; Structural stability; CuFeO2; Ab initio; Magnetism; Oxygen vacancy
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2019.165295

[Display omitted] •The oxygen vacancy can lead to change in valence of Fe and Cu ion.•The stability of AFM structure enhance when the oxygen vacancy appears.•There exist a powerful magnetoelectric coupling effect in CFO-vO crystal. The geometric, magnetic and electronic structures of oxygen-deficient CuFeO2 crystal have been studied with the GGA plus on-site repulsion U method. In CuFeO2, oxygen vacancy has the influences on two aspects. One is the decrease of lattice parameters, another is the valence change of Fe and Cu ion induced by the change of ionic charge number. In addition, when the oxygen vacancy appear in CuFeO2, the stability of collinear antiferromagnetic structure is enhanced. Furthermore, the electronic structure analysis suggest that there may be a powerful magnetoelectric coupling effect in oxygen-deficient CuFeO2 crystal, since the crystal is a zero gap conductor in ferromagnetic state while having a small gap in antiferromagnetic state. This unique property exhibits potential application prospect for magnetoelectric current sensor.