Abstract
The structural phase transition and electronic and elastic properties of CdO have been studied by first-principles pseudopotential calculations. Seven possible potential structures have been considered and our calculations show that there exists a structural phase transition from the NaCl-type (B1) structure to the CsCl-type (B2) structure above 86.6 GPa. The moderately high bulk modulus might partially originate from the strong Cd 5s–O 2p hybridization. The variations of elastic constants (Cij) with pressure have been presented; C44 decreases gradually with pressure, which implies that the B1 phase of CdO will be unstable with pressure. Moreover, the pressure dependences of the Debye temperature and the longitudinal and transverse elastic wave velocities have been investigated.
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