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Experimental evidence of librational vibrations determining the stability of calcium borohydride (2011)

A. Borgschulte, R. Gremaud, A. Züttel, P. Martelli, A. Remhof, A. J. Ramirez-Cuesta, K. Refson, E. G. Bardaji, W. Lohstroh, M. Fichtner, H. Hagemann, and M. Ernst

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2011-01-26

Description: Author(s): A. Borgschulte, R. Gremaud, A. Züttel, P. Martelli, A. Remhof, A. J. Ramirez-Cuesta, K. Refson, E. G. Bardaji, W. Lohstroh, M. Fichtner, H. Hagemann, and M. Ernst The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH_{4} )_{2} using density-functional theory calc... [Phys. Rev. B 83, 024102] Published Tue Jan 25, 2011

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

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