Work

Structural stabilities and electronic and elastic properties of CdO: A first-principles study

Year: 2010

Type: article

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.

Source: physica status solidi (b)

DOI: 10.1002/pssb.201046098

Authors: Wenxia Feng, Shouxin Cui, Haiquan Hu, Guiqing Zhang, Zengtao Lv, Zizheng Gong

Institutions: Liaocheng University, Beijing Institute of Spacecraft Environment Engineering

Language: English

Topic: High-pressure geophysics and materials

Subfield: Geophysics

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: bronze

Funders: Department of Education of Shandong Province, Liaocheng University

OpenAlex ID: W1977480235

FWCI: 1.556

Cites: 34

Cited by: 15

Related to: 10