Relativistic band-structure calculations for electronic properties of actinide dioxides
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GGA+U study on phase transition, optoelectronic and magnetic properties of AmO<inf>2</inf> with spin-orbit coupling
2015, Journal of Magnetism and Magnetic MaterialsCitation Excerpt :These findings demonstrate that the information about the physical properties of AmO2 is scarce and that a large uncertainty exists because of the difficulties related to their fabrication and manipulation caused by high radiation levels. In addition, conventional density functional theory (DFT) within the LDA or GGA scheme fails to treat the strong correlation of 5f electrons in AmO2 actinide dioxides [15–17]. Therefore, in this work, the structural, phase transition, magnetic and optoelectronic properties of these compounds have been investigated using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within GGA+U and spin–orbit coupling (SOC) to properly describe the strong correlation of 5f states.
Surface modelling on heavy atom crystalline compounds: HfO<inf>2</inf> and UO<inf>2</inf> fluorite structures
2009, Acta MaterialiaCitation Excerpt :For example, the cohesive energy and bulk modulus calculated with ECP60MHF potentials compose only 60% of experimental values, whereas the ECP60MWB values agree well with the available data. Keeping the cubic symmetry during the computations leads to the conducting FM state of UO2 crystal, as was found in previous works [35,36,38]. The bulk properties for this state are given in Table 2.
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2018, Journal of the Physical Society of Japan