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By using density functional theory (DFT) method, the phase stability, elastic properties, Debye temperature and electronic structure of zirconium trigallide (Ga3Zr) have been investigated. The polymorphs of D022- and Ll2-Ga3Zr are compared under various pressures from 0 GPa to 60 GPa. The results show that phase transition from D022-Ga3Zr to Ll2-Ga3Zr will occur when pressure is over 28.48–36.34 GPa...
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