Published April 14, 2004
| Version v1
Journal article
Wolframite: the post-fergusonite phase in YLiF4
Creators
- 1. Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, S-751 21, Uppsala (Sweden)
Description
By means of electronic structure calculations, we have studied phase transitions in YLiF4 using the Vienna ab initio simulation package (VASP) within the generalized gradient approximation (GGA) and the local density approximation (LDA). The scheelite to fergusonite phase transition takes place at 9.3 GPa with a 0.5% volume collapse. By comparing the total energy difference for several possible post-fergusonite structures, BaWO4(II) type, LaTaO4 type, BaMnF4 type and wolframite type, we propose that the wolframite-like structure is the most likely new phase for the second phase transformation
Availability note (English)
Available online at http://stacks.iop.org/0953-8984/16/S983/cm4_14_007.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/Additional details
Identifiers
- URL
- http://stacks.iop.org/0953-8984/16/S983/cm4_14_007.pdf; http://www.iop.org/;
- DOI
- 10.1088/0953-8984/16/14/007;
- PII
- S0953-8984(04)74816-X;
Publishing Information
- Journal Title
- Journal of Physics. Condensed Matter
- Journal Volume
- 16
- Journal Issue
- 14
- Journal Page Range
- p. S983-S988
- ISSN
- 0953-8984
- CODEN
- JCOMEL
Conference
- Title
- Joint 19. and 41. EHPRG international conference on high pressure science and technology
- Dates
- 7-11 Jul 2003
- Place
- Bordeaux (France)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 36000583
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; LITHIUM FLUORIDES; PHASE STABILITY; PHASE STUDIES; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; WOLFRAMITE; YTTRIUM FLUORIDES
- Descriptors DEC
- ALKALI METAL COMPOUNDS; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; LITHIUM COMPOUNDS; LITHIUM HALIDES; MINERALS; OXIDE MINERALS; PRESSURE RANGE; SIMULATION; STABILITY; TRANSITION ELEMENT COMPOUNDS; YTTRIUM COMPOUNDS