Related papers: Electronic structure and ionicity of actinide oxid…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
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…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…
The ground and some excited states of the Li atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^8 T. With increasing field strength the…
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…