title: Effect of native defects and Co doping on ferromagnetism in HfO2: first-principles calculations.
abstract: First-principles calculations of undoped HfO(2) and cobalt-doped HfO(2) have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO(2) could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold-coordinated oxygen atoms in monoclinic HfO(2) and could be further enhanced in electron-rich condition.
authors.affiliation: School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, People's Republic of China.
authors.forename: Chong
authors.initials: C
authors.lastname: Han
authors.forename: Shi-Shen
authors.initials: SS
authors.lastname: Yan
authors.forename: Xue-Ling
authors.initials: XL
authors.lastname: Lin
authors.forename: Shu-Jun
authors.initials: SJ
authors.lastname: Hu
authors.forename: Ming-Wen
authors.initials: MW
authors.lastname: Zhao
authors.forename: Xin-Xin
authors.initials: XX
authors.lastname: Yao
authors.forename: Yan-Xue
authors.initials: YX
authors.lastname: Chen
authors.forename: Guo-Lei
authors.initials: GL
authors.lastname: Liu
authors.forename: Liang-Mo
authors.initials: LM
authors.lastname: Mei
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D006195:Hafnium / Q000737:chemistry*; D008280:Magnetics; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D010087:Oxides; C545179:hafnium oxide; D003035:Cobalt; D006195:Hafnium