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Frontiers of Physics

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Front. Phys.    2013, Vol. 8 Issue (4) : 405-411    https://doi.org/10.1007/s11467-013-0331-y
RESEARCH ARTICLE
Structural and elastic properties of Ce2O3 under pressure from LDA+U method
Yuan-Yuan Qi, Zhen-Wei Niu, Cai Cheng, Yan Cheng()
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
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Abstract

We investigate the structural and elastic properties of hexagonal Ce2O3 under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of normalized lattice parameters a/a0 and c/c0, ratio c/a, and normalized primitive volume V/V0 of Ce2O3 are obtained. Moreover, the pressure dependences of elastic properties and three anisotropies of elastic waves of Ce2O3 are investigated for the first time. We find that the negative value of C44 is indicative of the structural instability of the hexagonal structure Ce2O3 at zero temperature and 30 GPa. Finally, the density of states (DOS) of Ce2O3 under pressure is investigated.
Keywords elastic properties      high pressure      density functional theory      Ce2O3      China Dark matter EXperiment (CDEX)      dark matter      poit-contact germanium detector      China Jinping underground Laboratory (CJPL)     
Corresponding Author(s): Cheng Yan,Email:cheng@scu.edu.cn   
Issue Date: 01 August 2013
 Cite this article:   
Yuan-Yuan Qi,Zhen-Wei Niu,Cai Cheng, et al. Structural and elastic properties of Ce2O3 under pressure from LDA+U method[J]. Front. Phys. , 2013, 8(4): 405-411.
 URL:  
https://academic.hep.com.cn/fop/EN/10.1007/s11467-013-0331-y
https://academic.hep.com.cn/fop/EN/Y2013/V8/I4/405
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