Charge Transfer in the Ca1-xSrx HfO3 System

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

doi:10.1080/00150190802014438

Cited by 4 publications

(1 citation statement)

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“…Experimentally, both orthorhombic (space group #62, Pnma ) and cubic (space group #221, Pm 3̅ m ) phases of SHO have been reported with lattice parameters a pseudo–cubic = 4.087 Å and a cubic = 4.099 Å, respectively. Since a 2 × 2 × 2 cubic SC (equivalent to a √2 × 1 × √2 SC of orthorhombic SHO) conveniently encompasses an orthorhombically distorted perovskite unit cell, no differences prevail between the defect formation energies of pseudocubic and orthorhombic modification of ABO 3 . , For the SC structures discussed in this work, the lattice parameter of SHO (see Table ) has been optimized with a 12 × 12 × 12 k -mesh, and for the subsequent calculations involving pristine as well as defective SHO, a 40-atom SC (Sr 8 Hf 8 O 24 ) has been derived from the optimized cubic unit cell.…”

Section: Computational Methods and Structural Detailsmentioning

confidence: 99%

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: Computational Methods and Structural Detailsmentioning

confidence: 99%

Thermodynamic Stability and Vacancy Defect Formation Energies in SrHfO₃

et al. 2014

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Unusual Photoluminescence of CaHfO₃ and SrHfO₃ Nanoparticles

Rauwel

Galeckas

Rauwel

et al. 2011

Adv Funct Materials

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This article reports on optical properties of SrHfO3 and CaHfO3 nanoparticles with sizes as small as 1.6 nm, synthesized via non aqueous sol–gel routs for the first time. An unexpectedly strong luminescence from the undoped nanoparticles was observed in the visible spectrum over a wide temperature range, also exhibiting sensitivity to temperature variation and surrounding ambient (vacuum/air) and exposure time to UV light. A tentative model is proposed to explain these phenomena in terms of luminescent centers located at the surface of the nanoparticles.

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