Publication Date:
2011-07-06
Description:
Author(s): Jianchuan Wang, Yong Du, Honghui Xu, Chao Jiang, Yi Kong, Lixian Sun, and Zi-Kui Liu Native defects in lithium amide (LiNH 2 ), a promising candidate for hydrogen storage, are investigated by first-principles calculations based on density functional theory. We examine the structural properties and formation energies of H-, Li-, and N-related defects in all possible states. We find tha... [Phys. Rev. B 84, 024107] Published Tue Jul 05, 2011
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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