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Register a new userMagnetic properties of defect-free and oxygen-deficient cubic SrCoO$_{3-delta}$
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We investigated theoretically electronic and magnetic properties of the perovskite material SrCoO$_{3-delta}$ with $deltaleq 0.15$ using a projector-augmented plane-wave method and a Greens function method. This material is known from various experiments to be ferromagnetic with a Curie temperature of 260$,$K to 305$,$K and a magnetic moment of 1.5${,mu_text{B}}$ to 3.0${,mu_text{B}}$. Applying the magnetic force theorem as it is formulated within Greens function method, we calculated for SrCoO$_{3-delta}$ the magnetic exchange parameters and estimated the Curie temperature. Including correlation effects by an effective $U$ parameter within the GGA$+U$ approach and verifying this by hybrid functional calculations, we obtained the Curie temperatures in dependence of the oxygen deficiency close to the experimental values.
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It has been well established that both in bulk at ambient pressure and for films under modest strains, cubic SrCoO$_{3-delta}$ ($delta < 0.2$) is a ferromagnetic metal. Recent theoretical work, however, indicates that a magnetic phase transition to an antiferromagnetic structure could occur under large strain accompanied by a metal-insulator transition. We have observed a strain-induced ferromagnetic to antiferromagnetic phase transition in SrCoO$_{3-delta}$ films grown on DyScO$_3$ substrates, which provide a large tensile epitaxial strain, as compared to ferromagnetic films under lower tensile strain on SrTiO$_3$ substrates. Magnetometry results demonstrate the existence of antiferromagnetic spin correlations and neutron diffraction experiments provide a direct evidence for a G-type antiferromagnetic structure with Neel temperatures between $T_N sim 135,pm,10,K$ and $sim 325,pm,10,K$ depending on the oxygen content of the samples. Therefore, our data experimentally confirm the predicted strain-induced magnetic phase transition to an antiferromagnetic state for SrCoO$_{3-delta}$ thin films under large epitaxial strain.
We present the first-principles investigation of the structural, electronic, and magnetic properties of SrCoO$_{3-delta}$ ($delta=0, 0.25, 0.5$) to understand the multivalent nature of Co ions in SrCoO$_{3-delta}$ along the line of topotactic transition between perovskite SrCoO$_{3}$ and brownmillerite SrCoO$_{2.5}$. From the on-site Coulomb interaction $U$-dependent ground state of stoichiometric SrCoO$_{3}$, we show the proximity of its metallic ferromagnetic ground state to other antiferromagnetic states. The structural and magnetic properties of SrCoO$_{3-delta}$ depending on their oxygen-content provide an interesting insight into the relationship between the Co-Co distances and the magnetic couplings so that the spin-state transition of Co spins can understood by the change of $pd$-hybridization depending on the Co-Co distances. The emph{strong} suppression of the $dpsigma$-hybridization between Co $d$ and O $p$ orbitals in brownmillerite SrCoO$_{2.5}$ brings on the high-spin state of Co$^{3+}$ $d^{6}$ and is responsible for the antiferromagnetically ordered insulating ground state. The increase of effective Co-Co distances driven by the presence of oxygen vacancies in SrCoO$_{3-delta}$ is consistent with the reduction of the effective $pd$-hybridization between Co $d$ and O $p$ orbitals. We conclude that the configuration of neighboring Co spins is shown to be crucial to their local electronic structure near the metal-to-insulator transition along the line of the topotactic transition in SrCoO$_{3-delta}$. Incidentally, we also find that the textit{I2mb} symmetry of SrCoO$_{2.5}$ is energetically stable and exhibits ferroelectricity via the ordering of CoO$_{4}$ tetrahedra, where this polar lattice can be stabilized by the presence of a large activation barrier.
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-delta}$ ($0 le delta le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our calculations, BaFeO$_3$ in its stoichiometric cubic structure should be half-metallic and strongly ferromagnetic, with extremely high Curie temperature ($T_C$) of 700 - 900 K. However, a such estimate of $T_C$ disagrees with all available experiments, which report that $T_C$ of the BaFeO$_3$ and undoped BaFeO$_{3-delta}$ films varies between 111 K and 235 K or, alternatively, that no ferromagnetic order was detected there. Fitting the calculated x-ray magnetic circular dichroism spectra to the experimental features seen for BaFeO$_3$, we concluded that the presence of oxygen vacancies in our model enables a good agreement. Thus, the relatively low $T_C$ measured in BaFeO$_3$ can be explained by oxygen vacancies intrinsically presented in the material. Since iron species near the O vacancy change their oxidation state from $4+$ to $3+$, the interaction between Fe$^{4+}$ and Fe$^{3+}$, which is antiferromagnetic, weakens the effective magnetic interaction in the system, which is predominantly ferromagnetic. With increasing $delta$ in BaFeO$_{3-delta}$, its $T_C$ decreases down to the critical value when the magnetic order becomes antiferromagnetic. Our calculations of the electronic structure of BaFeO$_{3-delta}$ illustrate how the ferromagnetism originates and also how one can keep this cubic perovskite robustly ferromagnetic far above the room temperature.
Two magnetic phase transitions have been noted for SrCoO$_{3-y}$ for near-stoichiometric oxygen concentrations (small y). Using muon spin rotation and neutron scattering experiments, we have established that the two transitions represent separate, spatially distinct magnetic phases that coexist in a two-phase equilibrium mixture. The two phases most likely represent areas of the sample with different effective valence charge density. Further, the phases exist over regions with a length scale intermediate between nanoscale charge inhomogeneity and systems such as manganites or super-oxygenated cuprates with large length scale phase separation.
Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magneli phases. These Ti$_n$O$_{2n-1}$ Magneli phases present well-defined crystalline structures, i. e., their deviation from stoichiometry is accommodated by changes in space group as opposed to point defects. We show that these phases exhibit intermediate bands with the same electronic quadruple donor transitions akin to interstitial Ti defect levels in TiO$_2$-rutile. Thus, the Magneli phases behave as if they contained a very large pseudo-defect density: $frac{1}{2}$ per formula unit Ti$_n$O$_{2n-1}$. Depending on the Fermi Energy the whole material will become charged. These crystals are natural charge storage materials with a storage capacity that rivals the best known supercapacitors.
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