The electrical properties of plutonium oxides

McNeilly, C.E.

doi:10.1016/0022-3115(64)90120-5

Cited by 121 publications

(72 citation statements)

References 1 publication

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“…We successfully obtain the insulating electronic states with a gap. These results are very similar to those by LDA+U [3], while the calculated gap size (2.7 eV) is slightly larger than the observed one (1.8 eV [12]). We also evaluate the optimized lattice constant and bulk moduli as shown in Table I.…”

Section: Methodssupporting

confidence: 79%

Hybrid Density Functional Study on Plutonium Dioxide

Nakamura¹,

Machida²

2014

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013)

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Section: Methodssupporting

confidence: 79%

Hybrid Density Functional Study on Plutonium Dioxide

Nakamura¹,

Machida²

2014

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013)

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“…Although PuO 2 is known to be an insulator [36], its ground state was reported experimentally to be an antiferromagnetic phase [37]. For PuO 2 , at U = 0, the ground state was a ferromagnetic metal, which is different from experimental results.…”

Section: Variation Of U With Calculation Methods and Parametersmentioning

confidence: 59%

The DFT+U: Approaches, Accuracy, and Applications

Tolba¹,

Gameel²,

Ali³

et al. 2018

Density Functional Calculations - Recent Progresses of Theory and Application

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This chapter introduces the Hubbard model and its applicability as a corrective tool for accurate modeling of the electronic properties of various classes of systems. The attainment of a correct description of electronic structure is critical for predicting further electronic-related properties, including intermolecular interactions and formation energies. The chapter begins with an introduction to the formulation of density functional theory (DFT) functionals, while addressing the origin of bandgap problem with correlated materials. Then, the corrective approaches proposed to solve the DFT bandgap problem are reviewed, while comparing them in terms of accuracy and computational cost. The Hubbard model will then offer a simple approach to correctly describe the behavior of highly correlated materials, known as the Mott insulators. Based on Hubbard model, DFT+U scheme is built, which is computationally convenient for accurate calculations of electronic structures. Later in this chapter, the computational and semiempirical methods of optimizing the value of the Coulomb interaction potential (U) are discussed, while evaluating the conditions under which it can be most predictive. The chapter focuses on highlighting the use of U to correct the description of the physical properties, by reviewing the results of case studies presented in literature for various classes of materials.

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“…This gap size agrees with the experimental data. 14) As shown in DOS, f -orbitals split into occupied and unoccupied states, and occupied states are hybridized with O p-orbitals.…”

Section: Insulating Statementioning

confidence: 99%

LDA+U Study on Plutonium Dioxide with Spin-Orbit Couplings

Nakamura

Machida

Kato

2011

Progress in Nuclear Science and Technology

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We perform first-principles density functional calculations on plutonium dioxides considering proper relativistic effects and strong correlations with the LDA+U method. Though this material is a paramagnetic insulator, standard local density approximation (LDA) predicts metallic states. In this paper, we point out that not only strong correlations but also spin-orbit couplings as relativistic effects are necessary to obtain paramagnetic insulating states. Based on this proper method, we also calculate physical properties of plutonium dioxide and compare them with experiments.

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The electrical properties of plutonium oxides

Cited by 121 publications

References 1 publication

Hybrid Density Functional Study on Plutonium Dioxide

Hybrid Density Functional Study on Plutonium Dioxide

The DFT+U: Approaches, Accuracy, and Applications

LDA+U Study on Plutonium Dioxide with Spin-Orbit Couplings

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