Electronic Structure and Properties of Anisotropic Lattice Planes in LaNi5 and LaNi5D6

Abstract

Abstract: Three-dimensional structure of crystal model is resolved into two-dimensional structure to investigate the electronic structure and properties of anisotropic lattice planes in LaNi₅ and LaNi₅D₆.The information concerning the differences of the electronic structure and the energy change in anisotropic lattice planes are obtained from a comparison and analysis of the calculation results by using the SCC-DV-Xa(Self-Consistent-Charge-Discrete-Variation-X_a) method.The activity of La_5d electrons in some lattice plane direction such as the(110)and(110)is noteworthy.It is remarkable that there are certain relationship between some anisotropic physical properties and some anisotropic electronic structure of LaNi₅ and its deuterides.

Key words: Binary metal-deuterate, Anisotropic lattice plane, Electronic structure

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ZHANG Xiao-Yi, LUO Hui-Lie. Electronic Structure and Properties of Anisotropic Lattice Planes in LaNi₅ and LaNi₅D₆[J]. Chem. J. Chinese Universities, 1994, 15(3): 406.

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Electronic Structure and Properties of Anisotropic Lattice Planes in LaNi₅ and LaNi₅D₆

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