Related papers: Nature of the 5$f$ electronic structure of plutoni…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
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 method allows to describe a dual character of the 5f electrons, some…
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of $\alpha$-Pu.…
Some of the most remarkable phenomena---and greatest theoretical challenges---in condensed matter physics arise when $d$ or $f$ electrons are neither fully localized around their host nuclei, nor fully itinerant. This localized/itinerant…
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is…
To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
In comparison to 3d or 4f metals, magnetism in actinides remains poorly understood due to experimental complications and the exotic behavior of the 5f states. In particular, plutonium metal is most especially vexing. Over the last five…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
The electronic structure of the antiferromagnet uranium nitride (UN) has been studied by angle resolved photoelectron spectroscopy using soft X-rays (hn=420-520 eV). Strongly dispersive bands with large contributions from the U 5f states…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
The relativistic energy-band calculations have been carried out for UFeGa_{5}, UCoGa_{5} and URhGa_{5} under the assumption that 5f-electrons are itinerant. A hybridization between the U 5f state and Ga 4p state occurs in the vicinity of…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
Electronic structure calculations combining the local-density approximation with an exact diagonalization of the Anderson impurity model show an intermediate 5f^5-5f^6-valence ground state and delocalization of the 5f^5 multiplet of the Pu…