Related papers: Self-interaction Corrected Calculations of Correla…
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…
We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of…
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…
The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…
The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…
The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized $f$-electrons. Density-functional theory (DFT) studies of such systems using the currently available LDA+$U$ method are…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab-initio band structure from which correlation effects are computed via…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
Using a recently developed method combining a nonspherical self-interaction corrected LDA+$U$ scheme and an on-site multi-body Hamiltonian [Phys.\ Rev.\ B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF)…
In order to promote our understanding on electronic structure of actinide dioxides, we construct a tight-binding model composed of actinide $5f$ and oxygen $2p$ electrons, which is called $f$-$p$ model. After the diagonalization of the…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
We study the interaction of electrons with phonons in strongly correlated solids, having high-T_c cuprates in mind. Using sum-rules, we show that the apparent strength of this interaction strongly depends on the property studied. If the…
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…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…