Experimental verification of the ab initio phase transition sequence in SrZrO_(3) and comparisons with SrHfO_(3) and SrSnO_(3)

作     者：Ashok Kumar Shalini Kumari Hitesh Borkar Ram S Katiyar James Floyd Scott 

作者机构：CSIR-National Physical LaboratoryDr.K.S.Krishnan MargNew Delhi 110012India Academy of Scientific and Innovative Research(AcSIR)CSIR-National Physical Laboratory(CSIR-NPL)CampusDr.K.S.Krishnan MargNew Delhi 110012India Department of Physics and Institute for Functional NanomaterialsUniversity of Puerto RicoSan JuanPR 00931-3334USA Department of Chemistry and Department of PhysicsUniversity of St AndrewsSt AndrewsScotland KY16 STUK 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2017年第3卷第1期

页      面：464-469页

核心收录：

学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：the CSIR-National Physical Laboratoryinternal net work project,INDIA the CSIR(SRF)to provide fellowship to carry out PhD program 

主　　题：transition phase thereby 

摘      要：We present detailed Raman studies of SrZrO_(3)(SZO)that show three anomalies in Raman modes:One has a small jump in frequencyω,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 *** addition,the P4mm ferroelectric phase predicted at high stresses has preliminary support from polarization-voltage *** inference of a new transition in the temperature region 600-650 K is in disagreement with neutron *** are given for family member SrSnO_(3) and SrHfO_(3),and we discuss the different conclusions of Kennedy and *** show that a known transition in SrHfO_(3) is also displacive with a well-behaved soft mode.