典型文献
Effect of rare earth on physical properties of Na0.5Bi0.5TiO3 system:A density functional theory investigation
文献摘要：
Na0.5(Bi3/4RE1/4)0.5TiO3 (RENBT,RE =Nd,Gd,Dy,and Ho) compounds were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW)method based on the spin-polarized density functional theory implemented in the WIEN2k code.Combined charge density distribution and Ti K-edge X-ray absorption spectra reveal that the RENBT compositions with high polarization values are accompanied by a higher TiO6 distortion,DyNBT,and NdNBT compounds.The effect of the rare-earth elements on the polarization is confirmed experimen-tally with the collection of the hysteresis loops.The investigation of the electronic properties of the compounds highlights the emergence of a magnetization owing to the 4f orbital effect of the rare-earth elements.Besides,the investigation of the chemical ordering shows a short-range chemical ordering for the pure composition and an increased A-site disorder for dysprosium doped NBT system.The increased disorder may speak for increased relaxor properties in the RE doped compositions.
文献关键词：
中图分类号：
作者姓名：
Manal Benyoussef;Halima Zaari;Jamal Belhadi;Youssef El Amraoui;Hamid Ez-Zahraouy;Abdelilah Lahmar;Mimoun El Marssi
作者机构：
Laboratory of Physics of Condensed Matter (LPMC),University of Picardie Jules Verne,Scientific Pole,80039,Amiens Cedex 1,France;Laboratory of Condensed Matter and Indisciplinary Science (LaMCScI),Faculty of Science,Mohammed V University,BP 1014,Rabat,Morocco;National School of Arts and Crafts,Moulay Ismail University,50500,Meknes,Morocco
文献出处：
引用格式：
[1]Manal Benyoussef;Halima Zaari;Jamal Belhadi;Youssef El Amraoui;Hamid Ez-Zahraouy;Abdelilah Lahmar;Mimoun El Marssi-.Effect of rare earth on physical properties of Na0.5Bi0.5TiO3 system:A density functional theory investigation)[J].稀土学报（英文版）,2022(03):473-481
A类：
4RE1,RENBT,LAPW,WIEN2k,DyNBT,NdNBT
B类：
Effect,rare,earth,physical,properties,Na0,5Bi0,5TiO3,system,density,functional,theory,investigation,Bi3,Gd,Ho,compounds,were,investigated,framework,first,principles,calculations,using,full,potential,linearized,augmented,plane,wave,FP,method,spin,polarized,implemented,code,Combined,charge,distribution,edge,ray,absorption,spectra,reveal,that,compositions,polarization,values,accompanied,by,higher,TiO6,distortion,effect,elements,confirmed,experimen,tally,collection,hysteresis,loops,electronic,highlights,emergence,magnetization,owing,4f,orbital,Besides,chemical,ordering,shows,short,range,pure,increased,site,disorder,dysprosium,doped,may,speak,relaxor
AB值：
0.54966
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