Related papers: The 3d-electron states in LaMnO3*
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
We claim that for calculations of the electronic structure of 3d oxides very strong electron correlations have to be taken into account similarly to those assumed in many-electron crystal field approach. For Co3+ ions in NaxCoO2.yH2O there…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
In the series R2PdSi3, Nd2PdSi3 is an anomalous compound in the sense that it exhibits ferromagnetic order unlike other members in this family. The magnetic ordering temperature is also unusually high compared to the expected value for a…
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…
It has been shown that the crystal-field interactions can produce a non- magnetic singlet ground state for the highly-correlated d6 system situated in the quasi-octahedral crystal field (CEF) surrounding provided the spin-orbit interactions…
In this study, the magnetism and electronic structure of LaTiO$_3$ bilayers along both the ($001$) and ($111$) orientations are calculated using the density functional theory. The band insulator LaScO$_3$ is chosen as the barrier layer and…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
We have investigated electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$ using the LSDA and LSDA+$U$ methods. Calculated density of states (DOS) are compared with the experimental DOS obtained by the valence band photoemission…
A space-periodic ground state is shown to exist for lattices of smeared ions in $\R^3$ coupled to the Schr\"odinger and scalar fields. The elementary cell is necessarily neutral. The 1D, 2D and 3D lattices in $\R^3$ are considered, and a…
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…
Energies and wave functions of edge states in twodimensional electron gas are evaluated for a finite step potential barrier model. The spectrum, instead of smooth bending of Landau branches in the vicinity of the barrier acquires a steplike…
We present a comprehensive ellipsometric study of an untwinned, nearly stoichiometric LaMnO_3 crystal in the spectral range 1.2-6.0 eV at temperatures 20 K < T < 300 K. The complex dielectric response along the b and c axes of the Pbnm…
We investigate the spin of the ground state of a geometrically confined many-electron system. For atoms, shell structure simplifies this problem-- the spin is prescribed by the well-known Hund's rule. In contrast, quantum dots provide a…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…
We analyze a system composed of itinerant electrons and localized spins with on-site interactions representing the Hund's first rule. Properties of the system are studied rigorously on the infinite square lattice but the configurational…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
We have measured the electronic structure of the two-dimensional electron system (2DES) found at the Al/SrTiO3 (Al/STO) and LaAlO3/SrTiO3 (LAO/STO) interfaces by means of laser angle resolved photoemission spectroscopy, taking advantage of…