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期刊论文

Electronic structure and Compton profile of CaH2

邓开明Chuan-Yun Xiao†‡ Jin-Long Yang Kai-Ming Deng†§ Zu-He Bian|| and Ke-Lin Wang§

J Phys.: Condens. Matter 6(1994)8539-8547. Printed in the Ukv,-0001,():

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摘要/描述

First-principles studies are cartied out on the electronic structure aed Compton profile for the low-synmmetry system of calcium dihydride using the discrete variational local-density-funational method with embedded cluster model. The results demonstrate that, with the ionic bonding picture, experimental data from photoelectron spectroscopy with both x-rays and synchrotron radiation and from Compton profile measurernents can be reasonably understood. Based on the bonding chacter revealed in the electronic stntcture, we suggest that CaHz doped with a monovalent element could be a superconductor.

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