title: Transformation of electronic properties and structural phase transition from HfN to Hf3N4.
abstract: We report investigation of the structural phase transition and electronic properties of Hf(1-x)N (0 ⩽ x ⩽ 0.25) using first principles calculations. The defective NaCl-type structure with Hf vacancies (V(Hf)) is found to be stable over a large phase region. Hf3N4 with the Zr3N4-type structure is only stable in relative small region and readily destabilized when the stoichiometric ratio of N to Hf deviates from 4/3. The electronic and optic properties of Hf(1-x)N are controlled by the concentration of V(Hf). The full depletion of excess free electrons from Hf atoms results in the structural phase transition of Hf3N4.
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: H H
authors.initials: HH
authors.lastname: Huang
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Fan
authors.forename: C Q
authors.initials: CQ
authors.lastname: Hu
authors.forename: David J
authors.initials: DJ
authors.lastname: Singh
authors.forename: Q
authors.initials: Q
authors.lastname: Jiang
authors.forename: W T
authors.initials: WT
authors.lastname: Zheng