First-principles calculation of oxygen vacancy effects on the magnetic properties of the perovskite SrNiO3

Abstract

Nickelates have been studied extensively due to their intriguing physical properties, but less attention has been paid to the properties of divalent A-site cation perovskite nickelates with a formal valence state of 4+ for Ni.Here, we study the electronic and magnetic properties of perovskite SrNiO 3−δ with an oxygen deficiency δ up to 0.375 using density functional theory. Because of the strong covalency and negative charge transfer energetics, the structure is predicted to exhibit ligand holes L, with Ni present as d 8 L 2 or d 7 L and significant magnetic moment at the oxygen sites. The ground state for δ = 0-0.375 consists of ferromagnetically ordered Ni with the Ni and O moments coupled antiferromagnetically, and the removal of oxygen increases the net magnetization. These behaviors are also predicted for other A-site cations such as Ca and Ba. This work demonstrates the importance of ligand holes in oxides with formally high valence Ni, including their influence on the magnetic properties, and motivates further experimental study of the electronic and magnetic properties of nickelates with divalent A-site cations.

Charge transfer driving interfacial reconstructions in perovskite oxide heterostructures

“…The magnetization of [SIO 2 /LNO k ] l superlattices is dependent on LNO layer thickness, as shown in Supplementary Fig. 8 Ni 3+ double exchange interactions 54 . The differences of the magnetic behavior between [SIO 2 /NNO 6 ] 3 and [SIO 2 /LNO 6 ] 3 superlattices are ascribed to the different Ni valence states caused by the opposite interfacial electron transfer.…”

Perovskite‐Derived Layered Crystal Structure in SrCo0.26Fe0.74O3‐δ Thin Films

“…[51] We also consider the stability of the proposed layered structures with respect to a P unit cell with randomly placed V O , namely R-SrBO 2.625 that was generated by introducing three V O in a 2 × 2 × 2 perovskite supercell analogous to Ref. [52]. 314-SrFeO 2.625 is stable by −87.4 meV f.u.…”

Controlling surface cation segregation in a double perovskite for oxygen anion transport in high temperature energy conversion devices

“…57 The magnetic behavior is also affected by the presence of oxygen vacancies. 58 To examine this, next we calculate the effective magnetic moments for stoichiometric and non-stoichiometric NdBaCo 2 O 6 structures. The atom-wise magnetic moments obtained by unrestricted spin polarized calculations are given in Table 3.…”