Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential
SUN Li-Li1, JI Guang-Fu2, CHEN Xiang-Rong1,3, GOU Qing-Quan1
1School of Physical Science and Technology, Sichuan University, Chengdu 6100642Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 6219003International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential
SUN Li-Li1, JI Guang-Fu2, CHEN Xiang-Rong1,3, GOU Qing-Quan1
1School of Physical Science and Technology, Sichuan University, Chengdu 6100642Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 6219003International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
摘要We investigate the structural and thermodynamic properties of cerium in α phase by using the first-principles plane wave method with a relativistic analytic pseudopotential of Hartwigsen, Goedcker and Hutter (HGH) scheme in the frame of local density approximation (LDA). The obtained lattice constant and bulk modulus are consistent with the available experimental data. Moreover, dependences of the normalized primitive volume V/V0 on pressure and the thermodynamic quantities (including the Grüneisen constant γ and thermal expansion α) on temperature and pressure are obtained. The obtained linear thermal expansion parameter α (9.857× 10-6K-1 at 293.15K and 0GPa) is slightly larger than the experimental value (6.3×10-6K-1). All the results indicate that we provide an effective method to deal with the ground properties of the strongly interacting d- and/or f-electron systems.
Abstract：We investigate the structural and thermodynamic properties of cerium in α phase by using the first-principles plane wave method with a relativistic analytic pseudopotential of Hartwigsen, Goedcker and Hutter (HGH) scheme in the frame of local density approximation (LDA). The obtained lattice constant and bulk modulus are consistent with the available experimental data. Moreover, dependences of the normalized primitive volume V/V0 on pressure and the thermodynamic quantities (including the Grüneisen constant γ and thermal expansion α) on temperature and pressure are obtained. The obtained linear thermal expansion parameter α (9.857× 10-6K-1 at 293.15K and 0GPa) is slightly larger than the experimental value (6.3×10-6K-1). All the results indicate that we provide an effective method to deal with the ground properties of the strongly interacting d- and/or f-electron systems.
SUN Li-Li;JI Guang-Fu;CHEN Xiang-Rong;GOU Qing-Quan. Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential[J]. 中国物理快报, 2009, 26(1): 17101-017101.
SUN Li-Li, JI Guang-Fu, CHEN Xiang-Rong, GOU Qing-Quan. Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential. Chin. Phys. Lett., 2009, 26(1): 17101-017101.
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2009, Vol. 26 
