Associate Professor Wang Dawei from Jia Chunlin Research Group of the International Electrolyte Research Center (IERC) cooperated with international peers and analyzed the special nature of oxide relaxor ferroelectrics by using the effective Hamiltonian approach based on first principle. The research was published online on the website of Nature Communication（IF=10.7）on November 5,2014. XJTU is the unit of the paper’s first author and first communication author.

　　As relaxor ferroelectrics has excellent ferroelectric piezoelectric performance and many applications, it becomes an important research direction in the field of functional materials. So far, the origin of the special nature of relaxor ferroelectrics has not been completely understood.

　　In the paper, the author used the effective Hamiltonian approach based on first principle, simulated by the method of molecular dynamics and studied the dielectric response spectrum of relaxor ferroelectrics Ba(Ti,Zr)O3. The dielectric response spectrum related to Ti ion and Zr ion was separated by using the advantage of simulation calculation. Fano resonance formed by the different phonon vibration model coincidences of Ti ion and Zr ion was found. The author further studied a relaxor mould existing in tera-hertz (1012Hz) frequency range of Ba(Ti,Zr)O3 .It illustrated that the emergence of the model was a hot activation process and had reverse correlation with the polarization of Ba(Ti,Zr)O3 on the scale of picosecond. The research result disclosed some of the special nature origins of leadless relaxor ferroelectric material and they were beneficial for the design and performance optimization of the material.

　　The work was finished by accumulating the experiences on Fermi resonance in Pb(Ti,Zr)O3(Physical Review Letters 107, 175502, 2011) and neutral magnetism resonance research of neutral multiferroic material (Physical Review Letters 109, 067203, 2012) in close cooperation with the scientists such as J. Hlinka, P. Ondrejkovic, and J. Petzelt from Academy of Sciences of the Czech Republic, A. A. Bokov and Z.-G. Ye from Canadian Simon Fraser University and L. Bellaiche from American University of Arkansas.