TY - JOUR
T1 - Chemical stability and defect formation in CaHfO3
AU - Alay-E-Abbas, Syed Muhammad
AU - Nazir, Safdar
AU - Mun Wong, Kin
AU - Shaukat, Ali
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014/4/22
Y1 - 2014/4/22
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563482
UR - https://iopscience.iop.org/article/10.1209/0295-5075/106/27003
UR - http://www.scopus.com/inward/record.url?scp=84899088633&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/106/27003
DO - 10.1209/0295-5075/106/27003
M3 - Article
SN - 0295-5075
VL - 106
SP - 27003
JO - EPL (Europhysics Letters)
JF - EPL (Europhysics Letters)
IS - 2
ER -