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High hydrogen content complex hydrides: A density-functional study
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10.1063/1.2217159
/content/aip/journal/apl/89/7/10.1063/1.2217159
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/7/10.1063/1.2217159

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Three-dimensional view of the proposed crystal structure for and (b) projection of the structure along [010]. Atoms are labeled on the illustrations. The tetrahedral coordinations are emphasized in all illustrations.

Image of FIG. 2.
FIG. 2.

Calculated total DOSs for and . The Fermi level is set at zero energy.

Tables

Generic image for table
Table I.

Optimized structural parameters, bulk modulus , pressure derivative of bulk modulus , and calculated energy band gap for and phases.

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/content/aip/journal/apl/89/7/10.1063/1.2217159
2006-08-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High hydrogen content complex hydrides: A density-functional study
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/7/10.1063/1.2217159
10.1063/1.2217159
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