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	Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations
	Hou, Ling1,2,3,4; Li, Wei-Dong1,2; Wang, Fangwei4,5; Eriksson, Olle6; Wang, Bao-Tian3,4
刊名	Physical review b
	2017-12-22
卷号	96期号:23页码:13
ISSN号	2469-9950
DOI	10.1103/physrevb.96.235137
通讯作者	Wang, bao-tian(wangbt@ihep.ac.cn)
英文摘要	We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of cmo2 with the local density approximation (lda)+u and the generalized gradient approximation (gga)+u approaches. the strong coulomb repulsion and the spin-orbit coupling (soc) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other ao(2) (a = u, np, pu, and am). the ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. the elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. then, the gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. the mode gruneisen parameters are presented to analyze the anharmonic properties. the slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 k. the phonon group velocities are also calculated to investigate the heat transfer. for all these properties, if available, we compare the results of cmo2 with other ao(2).
WOS关键词	THERMAL-CONDUCTIVITY ; THERMOPHYSICAL PROPERTIES ; NONMETALLIC CRYSTALS ; NEUTRON-DIFFRACTION ; ACTINIDE DIOXIDES ; SINGLE-CRYSTAL ; AB-INITIO ; UO2 111 ; PLUS U ; 1ST-PRINCIPLES
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000418615900002
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2177863
专题	高能物理研究所
通讯作者	Wang, Bao-Tian
作者单位	1.Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Shanxi, Peoples R China 2.Shanxi Univ, Dept Phys, Taiyuan 030006, Shanxi, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 4.Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China 5.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China 6.Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden
推荐引用方式 GB/T 7714	Hou, Ling,Li, Wei-Dong,Wang, Fangwei,et al. Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations[J]. Physical review b,2017,96(23):13.
APA	Hou, Ling,Li, Wei-Dong,Wang, Fangwei,Eriksson, Olle,&Wang, Bao-Tian.(2017).Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations.Physical review b,96(23),13.
MLA	Hou, Ling,et al."Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations".Physical review b 96.23(2017):13.

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