Theoretical prediction of the structure of insulating YH3

P. J. Kelly; J. P. Dekker; R. Stumpf

doi:10.1103/PhysRevLett.78.1315

Theoretical prediction of the structure of insulating YH₃

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

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Abstract

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 YH_x system.

Original language	English
Pages (from-to)	1315-1318
Number of pages	4
Journal	Physical review letters
Volume	78
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevLett.78.1315
Publication status	Published - 17 Feb 1997
Externally published	Yes

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PhysRevLett.78.1315Final published version, 162 KB

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title = "Theoretical prediction of the structure of insulating YH3",

abstract = "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.",

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AU - Stumpf, R.

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N2 - 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.

AB - 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.

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JO - Physical review letters

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Theoretical prediction of the structure of insulating YH₃

Abstract

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