• Nuclear Engineering and Technology
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• 제37권3호
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• pp.293-298
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• 2005

We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

• 한국전기전자재료학회논문지
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• 제32권5호
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• pp.399-402
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• 2019

The electromagnetic properties of heavy fermion $CePd_2Si_2$ are investigated using density functional theory using the local density approximation (LDA) and LDA+U methods. The Ce f-bands are located near the Fermi energy and hybridized with the Pd-3d states. This hybridization plays an important role in generating the physical characteristics of this compound. The magnetic moment of $CePd_2Si_2$ calculated within the LDA scheme does not match with the experimental result because of the strong correlation interaction between the f orbitals. The calculation shows that the specific heat coefficient underestimates the experimental value by a factor of 5.98. This discrepancy is attributed to the formation of quasiparticles. The exchange interaction between the local f electrons and the conduction d electrons is the reason for the formation of quasiparticles. The exchange interaction is significant in $CePd_2Si_2$, which makes the quasiparticle mass increase. This enhances the specific heat coefficient.