The Effect of Oxygen Vacancies in Ca1−xSrxHfO3

López-García, A.; Alonso, R. E.; Falabella, M.; Echeverría, Gustavo A.

doi:10.1080/00150191003795130

Cited by 13 publications

(2 citation statements)

References 15 publications

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“…This value is in excellent agreement with X-ray excited radioluminescence emission measurements performed by Mihóková et al This also demonstrates that rigid shifting of CBM for band gap correction considered herein is reasonable for defect formation energy calculations presented in the subsequent section. As compared to the blue luminescence observed in bulk SrTiO 3 due to V O 0 defect levels located ∼2.90 eV above the VBM, one can clearly see that oxygen deficient SHO is optically inactive in accordance with experimental observations. − …”

Section: Resultssupporting

confidence: 81%

Thermodynamic Stability and Vacancy Defect Formation Energies in SrHfO₃

et al. 2014

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Density functional theory based ab initio calculations are used to investigate the thermodynamic stability, defect formation energies, and electronic properties of isolated neutral and charged vacancies in SrHfO 3 under various chemical environments. We find that cation defects lead the system into a holedoped state, while oxygen vacancies yield defect levels near the conduction band minimum. The partial and full Schottky defect reaction energies and mixed electron hole conduction behavior of SrHfO 3 is also evaluated. Furthermore, various cases for neutral oxygen vacancy clustering are examined for tuning the electrical properties of oxygen deficient SrHfO 3 . We show that ordered oxygen vacancies in HfO layers are energetically favorable and induce metallicity in this system which emerges due to charge transfer between the vacancy site and the hafnium dangling bond.

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Section: Resultssupporting

confidence: 81%

Thermodynamic Stability and Vacancy Defect Formation Energies in SrHfO₃

et al. 2014

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“…Therefore, we first optimize the cubic perovskite unit cell and build from the result a 2 × 2 × 2 supercell, which can encompass such distortions and is equivalent to a √ 2 × 1 × √ 2 supercell of orthorhombic CaHfO 3 . It contains 24 O atoms and thus is sufficient for simulating the experimentally observed low O vacancy concentrations (4-6%) in CaHfO 3 at ambient conditions [24]. Isolated vacancies are created by removing the (0, 0, 0) Ca atom (V Ca ), the (1/4, 1/4, 1/4) Hf atom (V Hf ), and the (1/2, 1/4, 1/4) O atom (V O ) from the supercell, see fig.…”

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confidence: 99%

Chemical stability and defect formation in CaHfO ₃

Alay-e-Abbas¹,

Nazir²,

Wong³

et al. 2014

EPL

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PACS 71.20.-b -Electron density of states and band structure of crystalline solids Abstract -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 cationdeficient 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.

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