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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Ab initio P-T phase diagram of NaBH4

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Title
Ab initio P-T phase diagram of NaBH4
Other Titles
Ab initio P-T phase diagram of NaBH4
Author
Lee, GeunsikLee, Jin-YangKim, Jai Sam
Keywords
CONJUGATE-GRADIENT ALGORITHM; TOTAL-ENERGY CALCULATIONS; ALKALI BOROHYDRIDES; ELECTRON-GAS; TRANSITIONS; PRESSURE; SOLIDS; LIBH4; NABD4; RB
Issue Date
2006-09
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
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
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DOI
10.1016/j.ssc.2006.07.019
ISSN
0038-1098
Appears in Collections:
PHY_Journal Papers
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