Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of oxygen-deficient perovski
te structures in ACuO$_{3-x}$ (A $=$ Ca, Sr, Ba, Sc, Y, La) by density functional theory calculation. We introduce a combination of the cluster expansion method, Gaussian process, and Bayesian optimization to find stable oxygen-deficient structures among a considerable number of candidates. Our calculations not only reproduce the reported structures but suggest the presence of several unknown oxygen-deficient perovskite structures, some of which are stabilized at high pressures. This work demonstrates the great applicability of the present computational procedure for the elucidation of the structural stability of strongly correlated oxides with a large tolerance to oxygen deficiency.
We investigated the effect of pressure on the magnetic and thermoelectric properties of Sr$_{3.1}$Y$_{0.9}$Co$_{4}$O$_{10+delta }$. The magnetization is reduced with the application of pressure, reflecting the spin-state modification of the Co$^{3+}$
ions into the nonmagnetic low-spin state. Accordingly, with increasing pressure, the Seebeck coefficient is enhanced, especially at low temperatures, at which the effect of pressure on the spin state becomes significant. These results indicate that the spin-orbital entropy is a key valuable for the thermoelectric properties of the strongly correlated cobalt oxides.
The race to obtain a higher critical temperature (Tc) in the superconducting cuprates has been virtually suspended since it was optimized under high pressure in a hole-doped trilayer cuprate. We report the anomalous increase in Tc under high pressure
for the electron-doped infinite-layer cuprate Sr0.9La0.1CuO2 in the vicinity of the antiferromagnetic critical point. By the application of a pressure of 15 GPa, Tc increases to 45 K, which is the highest temperature among the electron-doped cuprates and ensures unconventional superconductivity. We describe the electronic phase diagram of Sr1-xLaxCuO2 to discuss the relation between the antiferromagnetic order and superconductivity.
Synchrotron X-ray diffraction patterns were measured and analyzed for a polycrystalline sample of the room-temperature ferromagnet Sr3.12Er0.88Co4O10.5 from 300 to 650 K, from which two structural phase transitions were found to occur successively. T
he higher-temperature transition at 509 K is driven by ordering of the oxygen vacancies, which is closely related to the metallic state at high temperatures. The lower-temperature transition at 360 K is of first order, at which the ferromagnetic state suddenly appears with exhibiting a jump in magnetization and resistivity. Based on the refined structure, possible spin and orbital models for the magnetic order are proposed.
We report on novel magnetic and electronic properties of SrCo6O11 that exhibits a unique stepwise magnetization and its relevant magnetotransport phenomena investigated by the site-selective 59Co nuclear magnetic resonance (NMR) at zero and applied m
agnetic fields. This compound is composed of three Co sites in the unit cell, i.e., Co(1) in the metallic Kagome layer, a Co(2) dimerized pillar between the layers and Co(3) in the triangular lattice. Zero-field NMR spectra have revealed that large local moments at the Co(3) sites are magnetically ordered without any trace of bulk magnetization M at zero field. The field-swept NMR spectra show that the internal hyperfine field at the Co(1) site is derived from fully polarized moments Ms at the Co(3) sites in the 1-plateau state at fields higher than 2.5 T, whereas it is partially cancelled out in the 1/3-plateau state in which one-third of Ms is induced at intermediate fields once a small field is applied. It has been clarified from a microscopic point of view that the local moments at Co(3) site undergo a field-induced ferrimagnetic (up-up-down)-to-ferromagnetic (up-up-up) transition, which is consistent with the evidence obtained from the recent neutron diffraction experiment. The Co(1) Kagome layer and the dimerized pillar Co(2) site between the layers are of nonmagnetic origin, suggesting that the nearly quasi-2D metallic conductivity is dominated by nonmagnetic Co(1) and Co(2) sites. Consequently, unique magneto-transport phenomena observed in SrCo6O11 are demonstrated owing to the interaction between the conduction electrons at the Co(1) and Co(2) sites and the local moments at Co(3) sites.
