Possible Origin of Ferromagnetism in Transition Metal Doped Zirconia

Zhao, Xueqin; Wang, M.; Wei, Tao; Ren, Jie; Wang, B.; Han, Yilin; Zhao, Zeping

doi:10.1007/s10948-017-4512-8

Cited by 7 publications

(1 citation statement)

References 16 publications

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“…Also, in the last decade, considerable efforts have been devoted to determine the type of magnetic interaction (paramagnetic, ferromagnetic, or antiferromagnetic) and the microscopic mechanisms responsible for the magnetism in doped magnetic oxides (DMO) [5]. Several experimental [6][7][8][9][10] and theoretical [7,[11][12][13] studies that investigated DMO showed the crucial role of intrinsic defects in determining the magnetic properties [14][15][16][17][18][19]. Among the DMO that have been investigated, transition metaldoped zirconia [20][21][22][23], a super-hard oxide which is being currently employed in ultra-scaled electronics for its high dielectric constant [24,25] have received significant attention because of its practical applications.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

Douma¹,

Poaty²,

Lamperti³

et al. 2022

Beilstein J. Nanotechnol.

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In this study, we present theoretical X-ray absorption near-edge structure (XANES) spectra at the K-edge of oxygen in zirconia containing Ni dopant atoms and O vacancies at varying concentrations. Specifically, our model system consist of a supercell composed of a zirconia (ZrO 2 ) matrix containing two nickel dopants (2Ni), which substitute two Zr atoms at a finite separation. We found the 2Ni atoms to be most stable in a ferromagnetic configuration in the absence of oxygen vacancies. In this system, each Ni atom is surrounded by two shells of O with tetrahedral geometry, in a similar way as in bulk cubic zirconia. The oxygen K-edge XANES spectrum of this configuration shows a pre-edge peak, which is attributable to dipole transitions from O 1s to O 2p states that are hybridized with unoccupied Ni 3d states. The intensity of this pre-edge peak, however, reduces upon the introduction of a single vacancy in the 2Ni-doped zirconia matrix. The corresponding ground state remains ferromagnetic, while one of the nickel

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