Related papers: First-principles study of $\alpha$-Pu2O3

Recently, charge density wave (CDW) order in the CuO$_2$ planes of underdoped YBa$_2$Cu$_3$O$_{6+\delta}$ was detected using resonant soft x-ray scattering. An important question remains: is the chain layer responsible for this charge…

First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…

LiCu$_3$O$_3$ is a novel 2D S=1/2 antiferromagnet with randomly depleted square lattice. The crystal structure contains two types of square planes with different Cu$^{2+}\rightarrow$ Li$^{+}$ substitution rates (20% and 40%). $^7$Li NMR and…

Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

We report a density functional study on the evolution of the electronic and lattice structure in BiFeO$_3$ with injected electrons and holes. First, the self-trapping of electrons and holes were investigated. We found that the injected…

We have investigated the electronic structure of CaCu3Ru4O12 and LaCu3Ru4O12 using soft x-ray photoelectron and absorption spectroscopy together with band structure and cluster configuration interaction calculations. We found the Cu to be…

The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np) standard DFT (Density Functional Theory) description with…

The effects of the spin and lattice degrees of freedom on the electronic structure of M1 vanadium dioxide are explored using a quasiparticle description. Contraction of the inter-vanadium spacing of the Peierls pairings stabilizes bonding…

We investigate the normal state of the superconducting compound PuCoGa$_5$ using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the…

A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…

We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in…

In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…

Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices. Although it is…

The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…

Following the recent report of superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under pressure, we present an analysis of the electronic and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ as a function of pressure using…

We have performed x-ray photoemission spectroscopy on the system of noncentrosymmetric superconductor, Li$_2$(Pd$_x$Pt$_{1-x}$3)B. For Li$_2$Pt$_3$B, we found 2 major peaks with 2 other weak components, and the band calculations were in…

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…

$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…

I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…