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Intrinsic Energies of Two-dimensional Heisenberg Magnets and Ferromagnetic Single-walled Nanotubes
MI Binzhou, FENG Cuiju, QI Yunping, DING Dong, XUE Yonghong
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2015, 32 (1): 86-92.  
Abstract305)      PDF (1931KB)(1120)      
Intrinsic energy of two-dimensional square lattice single-ion anisotropic Heisenberg ferromagnets,antiferromagnets,and ferromagnetic single-walled nanotubes are calculated with many-body Green's function method in quantum statistical theory.Calculated results of ferromagnets and antiferromagnets are compared.Between zero temperature and phase transition point,including zero temperature,anti-ferromagnetic energy is always lower than that of ferromagnetic energy.Calculation method of intrinsic energy in this paper is applicable not only to ferromagnetic system,but also suitable for antiferromagnetic system and ferrimagnetic system,as well as ferromagnetic single-walled nanotubes.Intrinsic energies are greatly lower than classical energies, which shows that transverse correlation effect is important.
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Theoretical Study of Nickel Doping in Copper Clusters
FENG Cuiju, MI Binzhou
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2013, 30 (6): 921-930.  
Abstract310)      PDF (1530KB)(1021)      
Configurations and electronic properties of Cun-lNi and pure Cun(n=3-14) clusters are calculated in the framework of all-electron density-function theory. It demonstrates that structure of Cun(n=3-14) clusters does not grow in a compact pattern but tends to a platelet-like configuration. CunNi(n=2-13) clusters grow in an icosahedral pattern and doping of one Ni atom increases stability of pure Cun clusters. Ni atom prefers maximum numbers of neighboring Cu atoms and gradually falls into interior of the Cu framework as number of Cu atom increases. It shows that even-atom clusters have relatively higher stability. Especially, Cu3Ni, Cu7Ni and Cu9Ni are more stable. In Ni-doped copper clusters, impurity atom exhibits positive charge and donates electron to copper atoms. The presence of a doping atom like Ni atom affects chemical activity of copper clusters including corrosion-resistant properties.
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