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Stress‐Driven Phase Transitions of SrI 2 : A First‐Principles Investigation
Author(s) -
Dai Jingjing,
Feng Qingguo
Publication year - 2020
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.201900726
Subject(s) - metastability , hydrostatic pressure , phase transition , materials science , anisotropy , hydrostatic equilibrium , condensed matter physics , semiconductor , phase (matter) , compression (physics) , band gap , electronic band structure , shear (geology) , crystallography , composite material , chemistry , thermodynamics , optics , optoelectronics , physics , quantum mechanics , organic chemistry
The structural and electronic properties of strontium iodide (SrI 2 ) under hydrostatic and nonhydrostatic compressions up to 20 GPa are investigated using first‐principles calculations. Upon hydrostatic compression, SrI 2 undergoes a phase transition from the Pbca structure to a quasilayered Pbcm structure around 13.2 GPa, and the bandgap narrows with increasing pressure. Upon uniaxial compression, the system exhibits strong anisotropy. Along [010], a Pbca → Cmcm phase transition is observed at about 16.8 GPa via an intermediate metastable Pbcm structure, whereas along [100] and [001], the Pbca structure remains with cell shape changed. These phase transitions are systematically analyzed with shear moduli, band structures, and densities of states. The suitable bandgaps manifested during its uniaxial compression are exploited for optical and semiconductor applications.