Theoretical prediction of the structure of insulating YH3

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

Research output: Contribution to journalArticleAcademicpeer-review

133 Citations (Scopus)
6 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)1315-1318
Number of pages4
JournalPhysical review letters
Volume78
Issue number7
DOIs
Publication statusPublished - 17 Feb 1997
Externally publishedYes

Fingerprint

predictions
energy
hydrogen atoms
insulators
symmetry
metals

Cite this

Kelly, P. J. ; Dekker, J. P. ; Stumpf, R. / Theoretical prediction of the structure of insulating YH3. In: Physical review letters. 1997 ; Vol. 78, No. 7. pp. 1315-1318.
@article{13f82a0682774da19f8ee9ed9fdecdb5,
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.",
author = "Kelly, {P. J.} and Dekker, {J. P.} and R. Stumpf",
year = "1997",
month = "2",
day = "17",
doi = "10.1103/PhysRevLett.78.1315",
language = "English",
volume = "78",
pages = "1315--1318",
journal = "Physical review letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "7",

}

Theoretical prediction of the structure of insulating YH3. / Kelly, P. J.; Dekker, J. P.; Stumpf, R.

In: Physical review letters, Vol. 78, No. 7, 17.02.1997, p. 1315-1318.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Theoretical prediction of the structure of insulating YH3

AU - Kelly, P. J.

AU - Dekker, J. P.

AU - Stumpf, R.

PY - 1997/2/17

Y1 - 1997/2/17

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.

UR - http://www.scopus.com/inward/record.url?scp=0343630288&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.78.1315

DO - 10.1103/PhysRevLett.78.1315

M3 - Article

VL - 78

SP - 1315

EP - 1318

JO - Physical review letters

JF - Physical review letters

SN - 0031-9007

IS - 7

ER -