High pressure phase-transition, elastic and thermal properties of uranium chalcogenides: A model study

Gupta, Dinesh C.; Baraiya, A. K.

doi:10.1016/j.jallcom.2010.03.059

Cited by 7 publications

(1 citation statement)

References 31 publications

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“…In addition, a different set of Curie temperatures for these UQ systems (173, 170, and 102 K for US, USe, and UTe) has also been reported. These UQ systems have been extensively studied by experiments − and theory. − Various theoretical approaches, for example, from Hartree–Fock to density functional theory (DFT) to dynamical mean-field theory (DMFT) methods, have been utilized to probe the electronic structure of these UQ systems precisely with main focus on the 5f state of U. Despite the numerous theoretical studies, still, several anomalous physical properties of these materials are present in the literature without any satisfying explanation.…”

Section: Introductionmentioning

confidence: 99%

X-ray Magnetic Circular Dichroism Spectra for Uranium Monochalcogenides, UQ (Q = S, Se, and Te) from First Principles

Arumugam

Ravindran

2022

J. Phys. Chem. C

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In this study, by applying relativistic full potential density functional theory with the generalized gradient approximation (GGA), GGA + U, and GGA + OP (orbital polarization) methods, we have investigated the magnetic properties of uranium monochalcogenides, UQ (Q = S, Se, and Te). The emphasis here is to calculate X-ray magnetic circular dichroism (XMCD) spectra of U in UQ systems at the U M 45 , N 45 , and L 23 edges and compare the spectra as well as deduced parameters such as spin, orbital, and total magnetic moments with the available experimental and computational results. The effect of the Hubbard (U) parameter on the 5f electrons of uranium is also scrutinized to probe the electron correlation effects in UQ for their electronic and magnetic properties. The spin and orbital sum rule analyses have been carried out on the computed U M 45 and N 45 XMCD spectra. The corresponding spin, orbital, and total magnetic moments and the ratio of orbital and spin magnetic moments determined for UQ systems are found to be in good agreement with experiments when we use the GGA + OP method.

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