Related papers: Phase stabilization by electronic entropy in pluto…
Plutonium displays phase transitions with enormous volume differences among its phases and both its Pauli like magnetic susceptibility and resistivity are an order of magnitude larger than those of simple metals. Curium is also highly…
Many theories published in the last decade propose that either ordered or disordered local moments are present in elemental plutonium at low temperatures. We present new experimental data and review previous experimental results. None of…
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5$f$ states and strongly correlated electronic states. In this paper, we exhaustively investigate the correlated…
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…
Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The…
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 deceptively simple inorganic salt ammonium sulfate undergoes a ferroelectric phase transition associated with a very large entropy change and both electrocaloric and barocaloric functionality. While the structural origins of the…
We suggest a model for the magnetic dynamics of - plutonium and its alloys in order to show that the dynamical fluctuations of the magnetization density, or spin fluctuations, may be responsible for the anomalies of their observed thermal…
Strongly interacting electrons in a topologically non trivial band may form exotic phases of matter. An especially intriguing example of which is the fractional quantum anomalous Hall phase, recently discovered in twisted transition metal…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise due to the competition of localized and itinerant electronic degrees…
Spin susceptibility of stabilized \delta phase in the Pu-Ga alloy is studied by measuring {69,71}^Ga NMR spectra and nuclear spin-lattice relaxation rate {69}T_{1}^{-1} in the temperature range 5 - 350 K. The shift ({69}^K) of the…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…