Structural and Energetic Properties for Point Defects in NpO2 from DFT+U Calculations

doi:10.19596/j.cnki.1001-246x.8838

Abstract

Abstract:

The relationship between different magnetic structures and energies of NpO₂ with a series of U values (3~7 eV) is first calculated by DFT+U method, and then the influence of different point defects in NpO₂ on its architecture and energy properties is studied according to reliable U (4.0 eV). In the calculated results of three different magnetic orders of NpO₂, the structural results of 3 k AFM are in good agreement with the experimental values and obtained a lower energy of formation. Compared with the perfect structure of NpO₂, the energy of formation of single O vacancy system increase by about 0.06 eV, while the energy of formation of the single Np vacancy system increase by 1.4 eV. In addition, we also study the changes in the volume and energy of the system as O and Np vacancies increase.

Key words: NpO₂, point defects, energy of formation, density functional theory

Tao LIU, Tao GAO. Structural and Energetic Properties for Point Defects in NpO₂ from DFT+U Calculations[J]. Chinese Journal of Computational Physics, 2025, 42(1): 84-89.

Figures/Tables 7

Fig.1 Crystal structure of NpO2 (a) 1 k ferromagnetic (FM) order; (b) longitudinal 1 k collinear antiferromagnetic (AFM) order; (c) transverse 3 k noncollinear antiferromagnetic (AFM) order

Fig.2 Variations (a) lattice parameters and (b) energy of NpO2 calculated by PBEsol+U with U

Table 1 Lattice constants a and Etot of metal Np, O2 and NpO2 calculated by PBEsol+U method

		Np	O₂	NpO₂
a/nm	PBEsol+U	0.394		0.543
a/nm	Exp.[3]	0.393		0.544
E_tot/eV	PBEsol+U	-17.405	-5.014	-24.938
E_tot/eV	Exp.[5]		-4.9

Fig.3 Different point defect structures (a) single O vacancy; (b) single Np vacancy

Table 2 Lattice constants a、Etot、Eform calculated by PBEsol+U method

	Method	a/nm	E_tot/eV	E_form/eV
Np₃₂O₆₄	PBEsol+U	1.089	-24.938	-11.225
Np₃₂O₆₄	Exp. [3]	1.088	-24.938	-11.225
Np₃₂O₆₃	PBEsol+U	1.089	-25.217	-11.166
Np₃₂O₆₂	PBEsol+U	1.089	-24.941	-11.158
Np₃₂O₆₁	PBEsol+U	1.091	-24.689	-11.197
Np₃₁O₆₄	PBEsol+U	1.086	-24.771	-9.886
Np₃₀O₆₃	PBEsol+U	1.085	-24.164	-8.829

Fig.4 Energy variation and various point defect structures

Fig.5 Relationship between structural parameters and energy of various O point defects and Np point defects

References 17

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Structural and Energetic Properties for Point Defects in NpO₂ from DFT+U Calculations

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