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篇目详细内容 |
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【篇名】 |
Structural and elastic properties of Ce2O3 under pressure from LDA+U method |
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【刊名】 |
Frontiers of Physics |
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【刊名缩写】 |
Front. Phys |
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【ISSN】 |
2095-0462 |
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【EISSN】 |
2095-0470 |
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【DOI】 |
10.1007/s11467-013-0331-y |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2013 |
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【卷期】 |
8
卷4期 |
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【页码】 |
405-411
页,共
7
页 |
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【作者】 |
Yuan-;
Yuan Qi;
Zhen-;
Wei Niu;
Cai Cheng;
Yan Cheng;
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【关键词】 |
elastic properties; high pressure; density functional theory; Ce2O3 |
【摘要】 |
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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. |
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