Experimental verification of the ab initio phase transition sequence in SrZrO3 and comparisons with SrHfO3 and SrSnO3
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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.
Kumar , A , Kumari , S , Borkar , H , Katiyar , R S & Scott , J F 2017 , ' Experimental verification of the ab initio phase transition sequence in SrZrO 3 and comparisons with SrHfO 3 and SrSnO 3 ' Computational Materials , vol 3 , 2 . DOI: 10.1038/s41524-016-0002-y
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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.
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