Published February 1997
| Version v1
Journal article
Theoretical Prediction of the Structure of Insulating YH3
Creators
- 1. Philips Research Laboratories, Prof.Holstlaan 4, 5656 AA Eindhoven (The Netherlands)
- 2. Faculty of Physics and Astronomy, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam (The Netherlands)
- 3. Sandia National Laboratories, Albuquerque, New Mexico 87185-1413 (United States)
Description
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. copyright 1997 The American Physical Society
Additional details
Publishing Information
- Journal Title
- Physical Review Letters
- Journal Volume
- 78
- Journal Issue
- 7
- Journal Page Range
- p. 1315-1318.
- ISSN
- 0031-9007
- CODEN
- PRLTAO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28048840
- Subject category
- S36: MATERIALS SCIENCE; S36: MATERIALS SCIENCE;
- Descriptors DEI
- CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ENERGY GAP; P STATES; YTTRIUM HYDRIDES
- Descriptors DEC
- ENERGY LEVELS; HYDRIDES; HYDROGEN COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; YTTRIUM COMPOUNDS