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Coexistence of ferroelectricity and ferromagnetism in tantalum clusters
Wei Fa1, Chuanfu Luo, Jinming Dong
1Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China. wfa@nju.edu.cn
Abstract:
The atomic and electronic structures of Ta(N) (N=2-23) clusters have been determined in the framework of pseudopotential density-functional calculations, based upon an unbiased global search with guided simulated annealing to an empirical potential. It is found that the ground-state structures of Ta(N) are very similar to those of Nb(N), showing no preference for the icosahedral growth. Also, a size- and structure-dependent ferroelectricity is found in these tantalum clusters. More importantly, it is found that the ferroelectricity and ferromagnetism can coexist in the homogeneous transition-metal cluster, offering a possibility to obtain a new type of "multiferroic" materials composed of the clusters. Finally, the far-infrared spectroscopy is suggested to be an efficient tool to distinguish the ferroelectric clusters.
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