Related papers: Electronic structure of BaIrO3: A first principle …
Motivated by the recently synthesized cubic phase BaRuO$_{3}$ under high pressure and high temperature, a thorough study has been conducted on its temperature-dependent electronic properties by using the state-of-the-art \textit{ab inito}…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
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…
In this study, we report the observation of a pseudogap associated with the insulator-metal transition in compositions of Pr$_{1-x}$Sr$_x$MnO$_3$ system with no charge ordering. Our valence band photoemission study shows that the observed…
We report the synthesis, electronic properties, and electronic structure of LaIrSi-type BaPtP with a noncentrosymmetric cubic crystal structure. Electrical resistivity and heat capacity data taken by using polycrystalline samples indicated…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25…
The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced…
Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. We discuss one such example,…
We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The…
The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in…
To understand the collinear-magnetism-driven ferroelectricity in multiferroic Ca3CoMnO6 compound, we have established an elastic diatomic Ising spin-chain model with axial-next-nearest-neighbor interaction to describe its magnetoelectric…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
Results of the first principles study on the electronic structure and magnetism of the superconducting weak ferromagnet Y$_4$Co$_3$, are presented. Using the full potential Korringa-Kohn-Rostoker (FP-KKR) method, densities of states,…
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…
The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…