Recent advances in computational actinoid chemistry
D Wang, WF van Gunsteren, Z Chai - Chemical Society Reviews, 2012 - pubs.rsc.org
We briefly review advances in computational actinoid (An) chemistry during the past ten
years in regard to two issues: the geometrical and electronic structures, and reactions. The …
years in regard to two issues: the geometrical and electronic structures, and reactions. The …
Advances in actinide thin films: synthesis, properties, and future directions
Actinide-based compounds exhibit unique physics due to the presence of 5f electrons, and
serve in many cases as important technological materials. Targeted thin film synthesis of …
serve in many cases as important technological materials. Targeted thin film synthesis of …
Magnetic state and electronic structure of the and phases of metallic Pu and its compounds
AO Shorikov, AV Lukoyanov, MA Korotin… - Physical Review B …, 2005 - APS
By the local density approximation with on-site Coulomb repulsion U (LDA+ U) method with
spin-orbit coupling (LDA+ U+ SO) the magnetic state and electronic structure have been …
spin-orbit coupling (LDA+ U+ SO) the magnetic state and electronic structure have been …
Correlation effects in electronic structure of actinide monochalcogenides
We have implemented a technique for realistic electronic structure calculations of f-electron
systems with moderately strong correlations. The technique is based on the dynamical mean …
systems with moderately strong correlations. The technique is based on the dynamical mean …
Plutonium hexaboride is a correlated topological insulator
We predict that plutonium hexaboride (PuB 6) is a strongly correlated topological insulator,
with Pu in an intermediate valence state of Pu 2.7+. Within the combination of dynamical …
with Pu in an intermediate valence state of Pu 2.7+. Within the combination of dynamical …
Spectral properties of -plutonium: Sensitivity to occupancy
JX Zhu, AK McMahan, MD Jones, T Durakiewicz… - Physical Review B …, 2007 - APS
By combining the local density approximation (LDA) with dynamical mean field theory
(DMFT), we report a systematic analysis of the spectral properties of δ-plutonium with …
(DMFT), we report a systematic analysis of the spectral properties of δ-plutonium with …
High quality epitaxial thin films of actinide oxides, carbides, and nitrides: Advancing understanding of electronic structure of f-element materials
Over the past five years we have developed a solution based technique for synthesizing
high quality epitaxial thin films of actinide materials. These films include oxides (UO 2, U 3 O …
high quality epitaxial thin films of actinide materials. These films include oxides (UO 2, U 3 O …
Valence fluctuations and quasiparticle multiplets in plutonium chalcogenides and pnictides
The spectra of Pu chalcogenides and pnictides are computed with dynamical mean field
theory within the local density approximation (LDA+ DMFT) and interpreted with the aid of …
theory within the local density approximation (LDA+ DMFT) and interpreted with the aid of …
Self-interaction-corrected local spin density theory of electron localization in actinides
A Svane, L Petit, Z Szotek, WM Temmerman - Physical Review B—Condensed …, 2007 - APS
The electronic structures of the actinide elements U, Np, Pu, Am, Cm, and Bk are
investigated within the self-interaction-corrected local spin density approximation. This …
investigated within the self-interaction-corrected local spin density approximation. This …