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first-principles local density approximation (LDA) + U and generalized gradient approximation(GGA) + U studies of plutonium oxides

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Chinese Physics B 2008年第4期17卷 1364-1370页

作者：孙博张平 Institute of Applied Physics and Computational Mathematics

The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）＋U and the generalized gradient approximation （GGA）＋U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.

关键词： the first-principles calculation LDA + U GGA + U plutonium oxides

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The first principles investigation of ferrite magnetic response with mismatch stress

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Science China(Physics,Mechanics & Astronomy) 2014年第3期57卷 512-520页

作者： HUANG JunPing PENG XiangHe HU XianZhi Department of Engineering Mechanics Chongqing University School of Mechanical Engineering Chongqing Vocational Institute of Engineering Faculty of Science Kunming University of Science and Technology

The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory （SDFT） is selected for the calculation of the relation between magnetic moment and residual stress in ferrite using a quantum mechanics code. The relationship between ferrite magnetism and the carbon content is determined, and then a ferrite interstitial solid solution （ISS） model in a low carbon concentration state is replaced with an a-Fe model in the case of majority magnetic calculation. The band structure of the loaded α-Fe is compared with that of the unloaded a-Fe. The comparison shows that the energy of Fe atomic 3d orbital changes a little, while the energy of electron orbital of iron core below 3d almost keeps un- changed. The relationship between the magnetic moment and the stress appears intermittent due to the Bragg total reflection. The change in the magnetic moment due to lattice mismatch is much larger than that caused by mechanical loading.

关键词： the first-principles calculation SDFT quasi-ferrite lattice mismatch residual stress

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Effect of crystal field on the formation and diffusion of oxygen vacancy at anatase(101)surface and sub-surface

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Progress in Natural Science:Materials International 2020年第1期30卷 128-133页

作者： Wenjin Yin Bo Wen Qingxia Ge Xiaolin Wei Gilberto Teobaldi Limin Liu Laboratory of Quantum Devices and Micro-Nano Dynamics School of Physics and Electronic ScienceHunan University of Science and Technology Xiangtan School of Physics Beihang University Beijing Computational Science Research Center Department of Physics and Laboratory for Quantum Engineering and Micro-Nano Energy Technology Xiangtan University Stephenson Institute for Renewable Energy and Department of Chemistry The University of Liverpool

The intrinsic oxygen vacancy（O;） in TiO;is a vital topic of semiconductor ***,we use the firstprinciples calculations to explore the formation and diffusion properties of O;at anatase（101） slab,combined with the crystal filed *** calculated result shows that O;at subsurface is not only more stable than that at surface,but also prefers to cluster together at *** stability of O;at subsurface is mainly attributed to the Ti3d orbitals in different crystal fields occupied by the excess *** calculation reveals that the O;diffusion is greatly affected by the excess *** results presented here show the importance of 3d orbitals in different crystal field,which should be helpful to understand the behavior of O;at other transition metal oxide.

关键词： the first-principles calculation Crystal field Oxygen vacancy TiO2

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