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Electronic and elastic properties of BaLiF 3 with pressure effects: First‐principles study
Author(s) -
Lv ZhenLong,
Cui HongLing,
Wang Hui,
Li XiaoHong,
Ji GuangFu
Publication year - 2016
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.201600094
Subject(s) - debye model , band gap , materials science , condensed matter physics , poisson's ratio , fermi level , bulk modulus , isotropy , ionic bonding , density functional theory , density of states , elasticity (physics) , elastic modulus , electronic structure , direct and indirect band gaps , poisson distribution , computational chemistry , chemistry , optics , ion , physics , composite material , electron , quantum mechanics , statistics , mathematics
BaLiF 3 is an important optical crystal for use as a window material in the ultraviolet region. In this work, we studied the electronic and elastic properties of BaLiF 3 with pressure effects by the generalized gradient approximation within the density‐functional method. Studies indicate that BaLiF 3 is mechanically stable and almost elastically isotropic up to 190 GPa, which is considerably higher than the previously reported value. The changing trends of its elastic constants, bulk modulus, B / G ratio, Poisson ratio, and Debye temperature with pressure were systematically investigated. Electronic property calculations reveal that BaLiF 3 is an ionic insulator with a bandgap of 6.14 eV at 0 GPa and the bandgap is formed by Ba‐5d states and F‐2p states. Two interesting phenomena are found: one is that the bandgap of BaLiF 3 first increases and then decreases with increasing pressure and the reason for this is explored. Another is that Li‐2s states only appear above the Fermi level in this inverted fluoroperovskite.