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- Lee, Geunsik
- Computational Research on Electronic Structure and Transport in Condensed Materials
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Ab initio P-T phase diagram of NaBH4
- Alternative Title
- Ab initio P-T phase diagram of NaBH4
- Author(s)
- Lee, Geunsik, Lee, Jin-Yang, Kim, Jai Sam
- Issued Date
- 2006-09
- Citation
- SOLID STATE COMMUNICATIONS, v.139, no.10, pp.516 - 521
- 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
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- ISSN
- 0038-1098
- Keyword (Author)
- NaBH4, electronic structure, phase diagram
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