Theoretical prediction of the structure of insulating YH3

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

Research output: Contribution to journalArticleAcademicpeer-review

136 Citations (Scopus)
19 Downloads (Pure)


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


Dive into the research topics of 'Theoretical prediction of the structure of insulating YH3'. Together they form a unique fingerprint.

Cite this