Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm, P4/mbm and P4mm) phases

Cherrad, Djellal; Maouche, D.

doi:10.1016/j.physb.2010.06.018

Cited by 18 publications

(5 citation statements)

References 21 publications

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“…The hierarchy of the amplitudes of the rotations is the same in the two compounds when we go from a AFD phase with one rotation towards phases with several rotations. No experimental data are available for the Imma phase, but the pseudotetragonality of 0.993, equal to that founded in SrZrO 3 , is in agreement with other theoretical results [10,39]. It's in the orthorhombic Pnma ground state that the reduction of the amplitudes of the rotations is greatest (a À ¼ 8.21 + and b þ ¼ 7.20 + ), just as it was found in the SrZrO 3 (a À ¼ 8.48 + and b þ ¼ 7.62 + ).…”

Section: K-pointssupporting

confidence: 86%

“…We note here a remarkable similarity between the two compounds SrHfO 3 and SrZrO 3 as regards the hierarchy of the distortions as a function of the internal energy [18]. It is interesting that this hierarchy is different from that reported by Vali [10], in which Pm3m > Cmcm > I4/mcm > Pnma, reporting Cmcm less stable than I4/mcm, and by Cherrad et al [39], in which Pm3m > I4/mcm > Imma > Cmcm > Pnma, reporting Cmcm less stable than Imma. To quantify the distortions that appear in the main phases we project the structural distortions onto symmetry adapted modes of the cubic phase using AMPLIMODE software [29].…”

Section: K-pointssupporting

confidence: 46%

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First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Amisi

2019

Computational Condensed Matter

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a b s t r a c tThe structural and vibrational properties of SrHfO 3 compared to those of the SrZrO 3 were investigated using first-principles calculations. The phonon dispersion curves, reported in the high-symmetry cubic perovskite phase, point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center. Different possible intermediate phases are characterized by comparing their internal energies, giving the same hierarchy of phases as for the SrZrO 3 . The main features of the ferroelectric instability are also discussed, and, contrary to what was found for SrZrO 3 , it seems very unlikely to induce the ferroelectricity in the SrHfO 3 Pnma ground state either by compressive or tensile epitaxial strain.

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Section: K-pointssupporting

confidence: 86%

Section: K-pointssupporting

confidence: 46%

First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Amisi

2019

Computational Condensed Matter

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“…[24,25]. The relaxed excited state of the luminescence center in these materials (d-orbital of Mo 6+ or W 6+ ions) might be analogous to that in SHO [26,27]. However, further research is needed to provide a well-grounded hypothesis for the nature of the 334 nm emission center in Sr-deficient SHO.…”

Section: Nonstoichiometric Shomentioning

confidence: 99%

SrHfO3-based phosphors and scintillators

et al. 2011

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a b s t r a c tThe heavily Ce-doped SrHfO 3 (SHO) and the undoped non-stoichiometric SHO sample sets were prepared by solid state reaction in powder form and their luminescence spectra and decay kinetics were measured. Concentration quenching effects and thermally induced ionization of the Ce 3+ excited states were followed and discussed in the former sample set. In the latter one new emission band at about 334 nm was found in Sr-deficient samples and temperature dependences of its emission intensity and decay times were studied in the detail. Room temperature decay time of about 180 ns and efficient and fast energy transfer from the host to the center of the 334 nm emission make this material promising candidate for X-ray phosphors.

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“…Yali 34 predicts that the Cmcm and P4mm phases reported by Cherrad et al 35 are probably unstable or nonexistent [Cherrad et al 35 give I4/mcm-Imma-Cmcm-P4/mbm-P4mm for SrHfO 3 ]. There are such a large number of possible phases with very close energies that defect density might play a large role.…”

Section: Discussionmentioning

confidence: 99%

Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO 3

et al. 2017

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We present detailed Raman studies of SrZrO 3 (SZO) that show three anomalies in Raman modes: One has a small jump in frequency ω, one has its intensity vanish, and a third has a sharp change in temperature derivative dω(T)/dT from flat below T = 600 K to a Curie-Weiss dependence above 600 K with extrapolation to zero frequency at the known transition temperature T = 970 K, thereby proving the latter to be displacive. In addition, the P4mm ferroelectric phase predicted at high stresses has preliminary support from polarization-voltage experiments. The inference of a new transition in the temperature region 600-650 K is in disagreement with neutron studies. Comparisons are given for family member SrSnO 3 and SrHfO 3 , and we discuss the different conclusions of Kennedy and Knight. We show that a known transition in SrHfO 3 is also displacive with a well-behaved soft mode.

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Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm, P4/mbm and P4mm) phases

Cited by 18 publications

References 21 publications

First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

SrHfO3-based phosphors and scintillators

Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO 3

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