Structural and elastic properties of Ce2O3 under pressure from LDA＋U method

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 o...

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Bibliographic Details
Published in:Frontiers of physics 2013-08, Vol.8 (4), p.405-411
Main Authors: Qi, Yuan-Yuan, Niu, Zhen-Wei, Cheng, Cai, Cheng, Yan
Format: Article
Language:English
Subjects:
Astronomy
Astrophysics and Cosmology
Atomic
Bulk density
Bulk modulus
Ce2O3
Condensed Matter Physics
Density functional theory
Density of states
Elastic anisotropy
Elastic properties
Elastic waves
Lattice parameters
LDA
Molecular
Optical and Plasma Physics
Particle and Nuclear Physics
Physics
Physics and Astronomy
Research Article
Structural stability
体积弹性模量
压力
各向异性弹性波
密度泛函理论
弹性性质
框架结构
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Summary: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/ao and c/co, ratio c/a, and normalized primitive volume V/Vo 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 Ca4 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.
ISSN:2095-0462
2095-0470
DOI:10.1007/s11467-013-0331-y