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High‐pressure phase transitions in NaBH 4 from first‐principles calculations
Author(s) -
Zhu Chunye,
Liu Yanhui,
Tian Fubo,
Cui Tian
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201000768
Subject(s) - pseudopotential , orthorhombic crystal system , phase transition , ab initio , tetragonal crystal system , condensed matter physics , mulliken population analysis , phonon , phase (matter) , materials science , band gap , population , chemistry , crystallography , crystal structure , computational chemistry , physics , density functional theory , organic chemistry , demography , sociology
We present a study on NaBH 4 under high pressure by using the ab initio pseudopotential plane‐wave method. The calculations show that a structural phase transition takes place at 10.91 GPa from the β ‐NaBH 4 structure (tetragonal‐ $P{\bar {4}}{\rm 2}_{{\rm 1}} c$ ) to the γ ‐NaBH 4 structure (orthorhombic‐ Pnma ). Band‐structure calculation reveals that the two phases show an insulator behaviour with a finite energy gap. There is no pressure‐induced softening behaviour from our calculated phonon dispersion curves near the phase transition pressure. We also characterize charge transfer and Mulliken population analyses of these structures. The Mulliken population analyses indicate that the β ‐NaBH 4 phase is expected to be the most promising candidate for hydrogen storage.