Chemical stability and defect formation in CaHfO3

Alay-E-Abbas, Syed Muhammad; Nazir, Safdar; Mun Wong, Kin; Shaukat, Ali; Schwingenschlögl, Udo

Chemical stability and defect formation in CaHfO3

Type

Article

Authors

Alay-E-Abbas, Syed Muhammad
Nazir, Safdar
Mun Wong, Kin
Shaukat, Ali
Schwingenschlögl, Udo

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2014-04-22

Print Publication Date

2014-04-01

Date

2014-04-22

Abstract

Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

Citation

Alay-e-Abbas, S. M., Nazir, S., Mun Wong, K., Shaukat, A., & Schwingenschlögl, U. (2014). Chemical stability and defect formation in CaHfO 3. EPL (Europhysics Letters), 106(2), 27003. doi:10.1209/0295-5075/106/27003