Theoretical prediction of the structure of insulating YH3

P. J. Kelly, J. P. Dekker, R. Stumpf

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Density functional calculations of the total energy have been used to determine minimum energy structures for YH3. Small, symmetry lowering displacements of the hydrogen atoms lead to a structure with an energy which is lower than that of any other structure considered so far and the opening of a large band gap sufficient to explain the recently observed metal-insulator transition in the YHx system.

Original languageEnglish
Pages (from-to)1315-1318
Number of pages4
JournalPhysical review letters
Issue number7
Publication statusPublished - 17 Feb 1997
Externally publishedYes


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