相关论文: Competing Electronic Configurations for PuTe and N…
Plutonium is the most exotic and mysterious element in the periodic table. It has 6 metallic phases and peculiar physical properties not yet understood. One of the most intriguing properties of Pu is that relatively small changes of…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
We present a theoretical model of the electronic structure of delta-Pu that is consistent with many of the electronic structure related properties of this complex metal. In particular we show that the theory is capable of reproducing the…
The electronic structure of the first Pu based superconductor PuCoGa5 is explored using photoelectron spectroscopy and a novel theoretical scheme. Exceptional agreement between calculation and experiment defines a path forward for…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
We investigate the electronic structure of the highly anisotropic $\beta$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to…
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence…
To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of…
Electronic correlations associated with incipient magnetism have long been recognized as an important factor in stabilizing the largest atomic volume $\delta$ phase of plutonium, yet their strength compared to those in the rare earths and…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…
Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…
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…
By using a relativistic linear augmented-plane-wave method, we clarify energy band structures and Fermi surfaces of recently discovered plutonium-based superconductor PuCoGa$_5$. We find several cylindrical sheets of Fermi surfaces with…
An effective mass of charge carriers that is significantly larger that the mass of a free electron develops at low temperatures in certain lanthanide- and actinide-based metals, including those formed with plutonium, due to strong…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
(Pu) has an unusually rich phase diagram that includes seven distinct solid state phases and an unusually large 25% collapse in volume from its delta phase to its low temperature alpha phase via a series of structural transitions. Despite…
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…
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
We present measurements of the thermoelectric power of the plutonium-based unconventional superconductor PuCoGa$_{5}$. The data is interpreted within a phenomenological model for the quasiparticle density of states of intermediate valence…