LDA+U calculation of structural and thermodynamic properties of Ce2O3
Bo Zhu1,Yan Cheng1,2(),Zhen-Wei Niu1,Meng Zhou1,Min Gong1,2,*()
1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China
We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.
. [J]. Frontiers of Physics, 2014, 9(4): 483-489.
Bo Zhu, Yan Cheng, Zhen-Wei Niu, Meng Zhou, Min Gong. LDA+U calculation of structural and thermodynamic properties of Ce2O3. Front. Phys. , 2014, 9(4): 483-489.
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