Related papers: Structural effects on the spin-state transition in…
Thickness dependence and strain effects in films of $La_{1-x}A_xMnO_3$ perovskites are analyzed in the colossal magnetoresistance regime. The calculations are based on a generalization of a variational approach previously proposed for the…
Structure with orbital degeneracy is unstable toward spontaneous distortion. Such orbital correlation usually has a much higher energy scale than spins, and therefore, magnetic transition takes place at a much lower temperature, almost…
The electronic structure and magnetic properties of a newly predicted stable ternary compound La$_{18}$Co$_{28}$Pb$_{3}$ are studied using electronic structure analysis. The ground state of this compound is ferromagnetic, with three…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…
In double perovskite oxides (A$_2$BB$^\prime$O$_6$), magnetism often arises from diluted magnetic lattices, created by combining a perovskite structure with localized 3$d$ magnetic elements (B) alongside another perovskite lattice…
Pressure effects on the charge and spin dynamics in the bilayer manganite compounds $La_{2-2x}Sr_{1+2x}Mn_2O_7$ are studied theoretically by taking into account the orbital degrees of freedom. The orbital degrees are active in the layered…
Using spectroscopic ellipsometry, we studied the optical conductivity of LaCoO$_3$ with various degrees of strain. The optical response of the compressively strained \lco\ film is qualitatively similar to the one of the unstrained LaCoO$_3$…
Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very different situation was recently uncovered in…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
We present LDA+$U_{sc}$ calculations of high-spin (HS) and low-spin (LS) states in ferropericlase (fp) with an iron concentration of 18.75$\%$. The Hubbard parameter $U$ is determined self-consistently with structures optimized at arbitrary…
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…
Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…
Using linear response theory with the dynamical mean-field approximation we investigate the particle-hole instabilities of the two-band Hubbard model in the vicinity of the spin-state transition. Besides the previously reported…
Oxygen isotope substitution is performed in the perovskite cobalt oxide (Pr$_{0.7}$Sm$_{0.3}$)$_{0.7}$Ca$_{0.3}$CoO${_3}$ which shows a sharp spin state transition from the intermediate spin (IS) state to the low spin (LS) state at a…
We present a study of delta ($\delta$) doping at LaTiO$_3$/SrTiO$_3$ (LTO/STO) interface with iso-structural antiferromagnetic perovskite LaCrO$_3$ (LCO) that dramatically alters the properties of the two dimensional electron gas (2-DEG) at…
Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…
Manganite perovskites host emerging physical properties of strongly-correlated electrons with charge, spin, and lattice degrees of freedom. Using epitaxial lift-off technique, we report enhancement of saturation magnetization and…
The structural crystal features, electron transport and magnetotransport of the epitaxial strontium iridate (SrIrO$_3$) and iridate/manganite SrIrO$_3$/La$_{0.7}$Sr$_{0.3}$MnO$_3$ heterostructure have been investigated. The influence of…
A clear physics picture of TbBaCo$_{2}$O$_{5.5}$ is revealed on the basis of density functional theory calculations. An antiferromagnetic (AFM) superexchange coupling between the almost high-spin Co$^{3+}$ ions competes with a ferromagnetic…
In a Kondo lattice system, suppression of effective Kondo coupling leads to the breakdown of the heavy-electron metal and a change in the electronic structure. Spin triplet superconductivity in the Kondo lattice UTe2 appears to be…