Related papers: First-principles study of $\alpha$-Pu2O3
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
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…
We expand our study on cubic BiFeO$_3$ alloys presented in [K. Koumpouras and I. Galanakis, \textit{J. Magn. Magn. Mater} 323, 2328 (2011)] to include also the BiMnO$_3$ and Bi$_2$MnFeO$_6$ alloys. For the latter we considered three…
We propose a microscopic description of heavy fermions in UPt_3. It is based on the assumption that two of the three 5f electrons of the U ions are localized. Band-structure calculations based on this supposition reproduce the observed de…
We report the controlled growth of single crystals of intercalated layered Lu$ _{1+n} $Fe$ _{2+n} $O$ _{4+3n-\delta} $ ($ n $=1,2) with different oxygen stoichiometries ${\delta}$. For the first time crystals sufficiently stoichiometric to…
The in-depth understanding of hydrogen permeation through plutonium-oxide overlayers is the prerequisite to evaluate the complex hydriding induction period of Pu. In this work, the incorporation, diffusion and dissolution of hydrogen in…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
The electronic and energy properties of beta-Si3N4 (a), Si{6-x}AlxOxN{8-x} (b) and the hypothetical ordered solid solutions Si{6-x}MgxO{2x}N{8-2x} (c), Si{6-x}MgxOxN{8-2x}Sx (d), Si{6-x}MgxOxN{8-x} (e), Si{6-x}Mg{x/2}Al{x/2}OxN{8-x} (f) are…
A-site ordered perovskites, CaCu$_3$B$_4$O$_{12}$, which are derivatives of conventional ABO$_3$ perovskites, exhibit varying electronic and magnetic properties. With the objective of examining the role of Cu in this work, we have studied…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
Electronic structure calculations obtained with an approach with density functional theory with an enhanced local Coulomb interaction, DFT+$U$, are presented for the relativistic magnetic insulator Sr$_{2}$IrO$_{4}$. The results are in…
(Abridged) A procedure is suggested to explore the value of F = alpha^2/mu, where mu = m_e/m_p is the electron-to-proton mass ratio, and alpha is the fine-structure constant. The fundamental physical constants, which are measured in…
Cuprate superconductors still hold many open questions, in particular concerning their normal state properties, including the role of charge ordering. Nuclear magnetic resonance on $^{63,65}$Cu and $^{17}$O in the CuO$_2$ plane is a very…
Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…