基于第一性原理对U3O8 的磁性和动力学性质的研究 |
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引用本文: | 郭琳媛,高涛,杨金文. 基于第一性原理对U3O8 的磁性和动力学性质的研究[J]. 西南民族大学学报(自然科学版), 2014, 40(3): 402-405 |
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作者姓名: | 郭琳媛 高涛 杨金文 |
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作者单位: | 四川大学原子与分子物理研究所,四川大学原子与分子物理研究所,四川大学原子与分子物理研究所 |
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摘 要: | 基于第一性原理的密度泛函理论, 分别用(GGA) 和GGA+U方法对U3O8 的磁性和动力学性质做了一定的研究,此外,在研究磁性的过程中,GGA+ U+ SO方法也被考虑其中. 优化得到的不同磁性态下的晶格参数和能量均与实验值吻合的非常好. 用铁磁和反铁磁下的能量差, E = EAFM- EFM, 作为磁性判断的一个标准, 计算发现U3O8的顺磁态为其基态. 对于动力学性质的研究, 不同于以往研究所采用的D3d3点群, 本文采用C2v晶体点群, 对U3O8的光谱属性重新进行归属和更正, 得到了与实验值基本一致的结果.
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关 键 词: | 磁性 动力学性质 第一性原理 |
收稿时间: | 2014-05-14 |
修稿时间: | 2014-05-14 |
First-principles studies of magnetic and dynamical properties of U3O8 |
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Affiliation: | Institute of Atomic and Molecular Physics,Sichuan University |
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Abstract: | The magnetic, dynamical properties of U3O8 were performed using density-functional theory (DFT) based on first-principles theory in generalized gradient approximation (GGA) and GGA+U formalism. The optimized U3O8 lattice parameters and calculated energy for FM, AFM and paramagnetic U3O8 agree reasonably well with the recent experimental data. Especially, GGA+ U+SO are taken into account to the FM and AFM phases in the article. The energy difference between FM and AFM ordering, E = EAFM- EFM, as an indicator of the magnetic stability, paramagnetic U3O8 is the magnetic. In addition, the vibration modes were re-assigned using the crystal point group C2, instead of the point group ofD3d3 in previous study. The predicted results agree well with available experimental data and other theoretical calculations. |
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Keywords: | magnetic dynamical properties first-principle |
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