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Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

✍ Scribed by S.F. Matar; E. Gaudin; B. Chevalier; R. Pöttgen


Book ID
113914183
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
808 KB
Volume
13
Category
Article
ISSN
1293-2558

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Based on ab initio total energy calculations, the structural, electronic and magnetic properties of RhH alloy with both cubic and tetrahedral structures are investigated as a function of the volume. It is shown that NaCl-type cubic structure is more stable than the tetrahedral one energetically as o