Related papers: Density functional study of the actinide nitrides
We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi2 (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
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…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
The few reported members of the antiperovskite structure class $Ae_3Pn_APn_B$ of alkaline earth ($Ae$ = Ca,Sr,Ba) pnictides ($Pn$ = N,P,As,Sb,Bi) compounds are all based on the B-site anion $Pn_B$=N. All fit can be categorized as narrow gap…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd$_2$@C$_{78}$]$^{-}$ (1) and [Gd$_2$@C$_{80}$]$^{-}$ (2), have been studied by theoretical…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…