重费米子超导PuMGa5 (M=Co,Rh)结构,电子和热力学性质的第一性原理研究

Tao Liu; Ziyi Yang; Yuqing Chen; Tao Gao

doi:10.19596/j.cnki.1001-246x.8178

重费米子超导PuMGa₅ (M=Co,Rh)结构,电子和热力学性质的第一性原理研究

Translated title of the contribution: Structural, Electronic and Thermodynamic Properties of Heavy-fermion Superconductivity PuMGa₅ (M=Co,Rh): First Principles Study

Tao Liu, Ziyi Yang, Yuqing Chen, Tao Gao

Research output: Contribution to journal › Article › peer-review

Abstract

Crystal structure, elasticity, electronic properties, phonon spectra and thermodynamic properties of PuCoGa₅ and PuRhGa₅ were studied with first-principles PBEsol+U method. PBEsol+U method is used to account for strong on-site Coulomb repulsion among localized Pu 5f electrons. Our results shown that the ground state properties, including lattice parameters and atomic sites, are agree well with experimental data. Mechanical properties and phonon dispersion indicated that the ground state structures (at zero temperature and pressure conditions) of PuCoGa₅ and PuRhGa₅ are stable. In particular, 5f electrons of PuCoGa₅ and PuRhGa₅ have obvious localization near Fermi level, and the localization of 5f electrons of PuRhGa₅ is obviously stronger than that of PuCoGa₅, which may be the reason that the superconducting critical transition temperature T_c of PuCoGa₅ is higher than that of PuRhGa₅. In addition, thermodynamic properties of PuCoGa₅ and PuRhGa₅ include Helmholtz free energy, entropy, internal energy and isovolume molar heat capacity have similar dependence on temperature.

Translated title of the contribution	Structural, Electronic and Thermodynamic Properties of Heavy-fermion Superconductivity PuMGa₅ (M=Co,Rh): First Principles Study
Original language	Chinese (Traditional)
Pages (from-to)	106-112
Number of pages	7
Journal	Jisuan Wuli/Chinese Journal of Computational Physics
Volume	38
Issue number	1
DOIs	https://doi.org/10.19596/j.cnki.1001-246x.8178
Publication status	Published - 25 Jan 2021
Externally published	Yes

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title = "重费米子超导PuMGa5 (M=Co,Rh)结构,电子和热力学性质的第一性原理研究",

abstract = "Crystal structure, elasticity, electronic properties, phonon spectra and thermodynamic properties of PuCoGa5 and PuRhGa5 were studied with first-principles PBEsol+U method. PBEsol+U method is used to account for strong on-site Coulomb repulsion among localized Pu 5f electrons. Our results shown that the ground state properties, including lattice parameters and atomic sites, are agree well with experimental data. Mechanical properties and phonon dispersion indicated that the ground state structures (at zero temperature and pressure conditions) of PuCoGa5 and PuRhGa5 are stable. In particular, 5f electrons of PuCoGa5 and PuRhGa5 have obvious localization near Fermi level, and the localization of 5f electrons of PuRhGa5 is obviously stronger than that of PuCoGa5, which may be the reason that the superconducting critical transition temperature Tc of PuCoGa5 is higher than that of PuRhGa5. In addition, thermodynamic properties of PuCoGa5 and PuRhGa5 include Helmholtz free energy, entropy, internal energy and isovolume molar heat capacity have similar dependence on temperature.",

keywords = "Elasticity, Electronic properties, PuCoGa, PuRhGa, Thermodynamic properties",

author = "Tao Liu and Ziyi Yang and Yuqing Chen and Tao Gao",

note = "Publisher Copyright: {\textcopyright} 2021 Chinese Nuclear Society.",

year = "2021",

month = jan,

day = "25",

doi = "10.19596/j.cnki.1001-246x.8178",

language = "繁体中文",

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TY - JOUR

T1 - 重费米子超导PuMGa5 (M=Co,Rh)结构,电子和热力学性质的第一性原理研究

AU - Liu, Tao

AU - Yang, Ziyi

AU - Chen, Yuqing

AU - Gao, Tao

PY - 2021/1/25

Y1 - 2021/1/25

N2 - Crystal structure, elasticity, electronic properties, phonon spectra and thermodynamic properties of PuCoGa5 and PuRhGa5 were studied with first-principles PBEsol+U method. PBEsol+U method is used to account for strong on-site Coulomb repulsion among localized Pu 5f electrons. Our results shown that the ground state properties, including lattice parameters and atomic sites, are agree well with experimental data. Mechanical properties and phonon dispersion indicated that the ground state structures (at zero temperature and pressure conditions) of PuCoGa5 and PuRhGa5 are stable. In particular, 5f electrons of PuCoGa5 and PuRhGa5 have obvious localization near Fermi level, and the localization of 5f electrons of PuRhGa5 is obviously stronger than that of PuCoGa5, which may be the reason that the superconducting critical transition temperature Tc of PuCoGa5 is higher than that of PuRhGa5. In addition, thermodynamic properties of PuCoGa5 and PuRhGa5 include Helmholtz free energy, entropy, internal energy and isovolume molar heat capacity have similar dependence on temperature.

AB - Crystal structure, elasticity, electronic properties, phonon spectra and thermodynamic properties of PuCoGa5 and PuRhGa5 were studied with first-principles PBEsol+U method. PBEsol+U method is used to account for strong on-site Coulomb repulsion among localized Pu 5f electrons. Our results shown that the ground state properties, including lattice parameters and atomic sites, are agree well with experimental data. Mechanical properties and phonon dispersion indicated that the ground state structures (at zero temperature and pressure conditions) of PuCoGa5 and PuRhGa5 are stable. In particular, 5f electrons of PuCoGa5 and PuRhGa5 have obvious localization near Fermi level, and the localization of 5f electrons of PuRhGa5 is obviously stronger than that of PuCoGa5, which may be the reason that the superconducting critical transition temperature Tc of PuCoGa5 is higher than that of PuRhGa5. In addition, thermodynamic properties of PuCoGa5 and PuRhGa5 include Helmholtz free energy, entropy, internal energy and isovolume molar heat capacity have similar dependence on temperature.

KW - Elasticity

KW - Electronic properties

KW - PuCoGa

KW - PuRhGa

KW - Thermodynamic properties

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VL - 38

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JO - Jisuan Wuli/Chinese Journal of Computational Physics

JF - Jisuan Wuli/Chinese Journal of Computational Physics

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ER -

重费米子超导PuMGa₅ (M=Co,Rh)结构,电子和热力学性质的第一性原理研究

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