Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO3

Ashok Kumar; Shalini Kumari; Hitesh  Borkar; R S  Katiyar; James Floyd Scott

doi:10.1038/s41524-016-0002-y

Experimental verification of the ab initio phase transition sequence in SrZrO₃ and comparisons with SrHfO₃ and SrSnO₃

Ashok Kumar, Shalini Kumari, Hitesh Borkar, R S Katiyar, James Floyd Scott

Research output: Contribution to journal › Article › peer-review

Abstract

We present detailed Raman studies of SrZrO₃ (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 = 970K, thereby proving the latter to be displacive. In addition, the P4mm ferroelectric phase predicted at high stresses [Amisi et al., Phy. Rev. B 85, 064112 (2012)] 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 SrSnO₃ and SrHfO₃, and we discuss the different conclusions of Kennedy and Knight, J Phys.Condens. Mat. 27, 365401 (2015). We show that a known transition in SrHfO₃ is also displacive with a well-behaved soft mode.

Original language	English
Article number	2
Journal	Computational Materials
Volume	3
DOIs	https://doi.org/10.1038/s41524-016-0002-y
Publication status	Published - 19 Jan 2017

Keywords

Ferroelectrics and multiferroics

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Cite this

@article{6cf28308eaf64dcba16606d74eb8e604,

title = "Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO3",

abstract = "We present detailed Raman studies of SrZrO3 (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 = 970K, thereby proving the latter to be displacive. In addition, the P4mm ferroelectric phase predicted at high stresses [Amisi et al., Phy. Rev. B 85, 064112 (2012)] 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 SrSnO3 and SrHfO3, and we discuss the different conclusions of Kennedy and Knight, J Phys.Condens. Mat. 27, 365401 (2015). We show that a known transition in SrHfO3 is also displacive with a well-behaved soft mode.",

keywords = "Ferroelectrics and multiferroics",

author = "Ashok Kumar and Shalini Kumari and Hitesh Borkar and Katiyar, {R S} and Scott, {James Floyd}",

note = "AK acknowledges the CSIR-National Physical Laboratoryinternal net work project, INDIA. Hitesh Borkar would like to acknowledge the CSIR (SRF) to provide fellowship to carry out PhD program.",

year = "2017",

month = jan,

day = "19",

doi = "10.1038/s41524-016-0002-y",

language = "English",

volume = "3",

journal = "Computational Materials",

issn = "2057-3960",

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TY - JOUR

T1 - Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO3

AU - Kumar, Ashok

AU - Kumari, Shalini

AU - Borkar, Hitesh

AU - Katiyar, R S

AU - Scott, James Floyd

N1 - AK acknowledges the CSIR-National Physical Laboratoryinternal net work project, INDIA. Hitesh Borkar would like to acknowledge the CSIR (SRF) to provide fellowship to carry out PhD program.

PY - 2017/1/19

Y1 - 2017/1/19

N2 - We present detailed Raman studies of SrZrO3 (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 = 970K, thereby proving the latter to be displacive. In addition, the P4mm ferroelectric phase predicted at high stresses [Amisi et al., Phy. Rev. B 85, 064112 (2012)] 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 SrSnO3 and SrHfO3, and we discuss the different conclusions of Kennedy and Knight, J Phys.Condens. Mat. 27, 365401 (2015). We show that a known transition in SrHfO3 is also displacive with a well-behaved soft mode.

AB - We present detailed Raman studies of SrZrO3 (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 = 970K, thereby proving the latter to be displacive. In addition, the P4mm ferroelectric phase predicted at high stresses [Amisi et al., Phy. Rev. B 85, 064112 (2012)] 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 SrSnO3 and SrHfO3, and we discuss the different conclusions of Kennedy and Knight, J Phys.Condens. Mat. 27, 365401 (2015). We show that a known transition in SrHfO3 is also displacive with a well-behaved soft mode.

KW - Ferroelectrics and multiferroics

U2 - 10.1038/s41524-016-0002-y

DO - 10.1038/s41524-016-0002-y

M3 - Article

SN - 2057-3960

VL - 3

JO - Computational Materials

JF - Computational Materials

M1 - 2

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