Ab initio P-T phase diagram of NaBH4
SCIE
SCOPUS
- Title
- Ab initio P-T phase diagram of NaBH4
- Authors
- Lee, G; Lee, JY; Kim, JS
- Date Issued
- 2006-09
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- We have studied structural stability of cubic (Fm (3) over barm) and tetragonal (P (4) over bar2(1)c) phases of NaBH4 in the P-T plane. Electronic density of states and dielectric constants (epsilon(infinity)), and phonon dispersion curves are also obtained. Well known disordering of [BH4](-) tetrahedra in the cubic phase is approximated by 2:2 ordering along [110]. The resulting transition temperature (T-c) at 0 is 133 K, which is similar to the experimental value (T-c = 190 K). The P-T phase diagram is compared with the recently reported experiment for low pressure range, where our result agrees with the experiment qualitatively. (c) 2006 Elsevier Ltd. All rights reserved.
- Keywords
- NaBH4; electronic structure; phase diagram; CONJUGATE-GRADIENT ALGORITHM; TOTAL-ENERGY CALCULATIONS; ALKALI BOROHYDRIDES; ELECTRON-GAS; TRANSITIONS; PRESSURE; SOLIDS; LIBH4; NABD4; RB
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/23801
- DOI
- 10.1016/J.SSC.2006.0
- ISSN
- 0038-1098
- Article Type
- Article
- Citation
- SOLID STATE COMMUNICATIONS, vol. 139, no. 10, page. 516 - 521, 2006-09
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.