Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations
文献类型：期刊论文
| 作者 | Hou, Ling; Hou L(侯玲); Eriksson, Olle; Wang, Bao-Tian; Wang BT(王保田); Wang, Fangwei; Li, Wei-Dong
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| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2017 |
| 卷号 | 96期号:23页码:235137 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.96.235137 |
| 文献子类 | Article |
| 英文摘要 | We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other AO(2) (A = U, Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Gruneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other AO(2). |
| 电子版国际标准刊号 | 2469-9969 |
| WOS关键词 | THERMAL-CONDUCTIVITY ; THERMOPHYSICAL PROPERTIES ; NONMETALLIC CRYSTALS ; NEUTRON-DIFFRACTION ; ACTINIDE DIOXIDES ; SINGLE-CRYSTAL ; AB-INITIO ; UO2 111 ; PLUS U ; 1ST-PRINCIPLES |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000418615900002 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/284907]  |
| 专题 | 高能物理研究所_东莞分部 高能物理研究所_计算中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Hou, Ling,Hou L,Eriksson, Olle,et al. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations[J]. PHYSICAL REVIEW B,2017,96(23):235137. |
| APA | Hou, Ling.,侯玲.,Eriksson, Olle.,Wang, Bao-Tian.,王保田.,...&Li, Wei-Dong.(2017).Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations.PHYSICAL REVIEW B,96(23),235137. |
| MLA | Hou, Ling,et al."Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations".PHYSICAL REVIEW B 96.23(2017):235137. |
入库方式： OAI收割
来源：高能物理研究所
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