Volume 106, Number 2, April 2014
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||23 April 2014|
Chemical stability and defect formation in CaHfO3
1 Department of Physics, University of Sargodha - 40100 Sargodha, Pakistan
2 Department of Physics, GC University Faisalabad - Allama Iqbal Road, Faisalabad 38000, Pakistan
3 Institut für Physik & IMN MacroNano® (ZIK), Technische Universität Ilmenau - Prof. Schmidt-Str. 26, Ilmenau 98693, Germany
4 KAUST, Physical Science & Engineering Division - Thuwal 23955-6900, Kingdom of Saudi Arabia
Received: 19 February 2014
Accepted: 7 April 2014
Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO3 are found to be insulating, whereas cation-deficient CaHfO3 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.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2014
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