Search arXiv⌕ Search

arXiv · cond-mat/0212435

Nuclear Magnetic Resonance and Magnetization Studies of the Ferromagnetic Ordering Temperature Suppression in Ru Deficient SrRuO3

Abstract

The synthesis of SrRuO3 under high-pressure oxygen produces a nonstoichiometric form with randomly distributed vacancies on the Ru-sites, along with a significantly reduced ferromagnetic ordering temperature. In order to gain additional insight into the suppression of the ferromagnetism, local studies utilizing 99,101 Ru zero-field spin-echo NMR, and Ru K-edge XAFS, along with complimentary magnetization and x-ray diffraction measurements, have been carried out on samples of SrRuO3 annealed at both ("ambient") atmospheric pressure and "high-pressure" oxygen (600 atm). Consistent with previous work, the NMR spectrum for "ambient" SrRuO3 consists of two well-defined peaks at 64.4 MHz and 72.2 MHz corresponding to the 99Ru and 101Ru isotopes, respectively, and a hyperfine field of 329 kG. Although the magnetization measurements show a lower ferromagnetic ordering temperature for the "high-pressure" oxygen sample (90 K compared to 160 K for the "ambient" sample), the NMR spectrum shows no significant shift in the two peak frequencies. However, the two peaks exhibit considerable broadening, along with structure on both the low and high frequency sides which is believed to be quadrupolar in origin. Analysis of the Ru K-edge XAFS reveals more disorder in the Ru-O bond for the "high-pressure" oxygen sample compared to the "ambient" sample. Furthermore, XANES of Ru K-edge analysis indicates no difference in the valence of Ru between the two samples. The magnetic behavior indicates the existence of some vacancies on the Ru sites for the "high-pressure" oxygen sample.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Z. H. Han, J. I. Budnick, M. Daniel, W. A. Hines, D. M. Pease, P. W. Klamut, B. Dabrowski, S. M. Mini, M. Maxwell, C. W. Kimball. 2003-01-25. Nuclear Magnetic Resonance and Magnetization Studies of the Ferromagnetic Ordering Temperature Suppression in Ru Deficient SrRuO3. https://doi.org/10.1016/s0921-4534(03)00681-6

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Coexistence of Donor and Acceptor Hydrogen States in n-Type InN

Hydrogen often exhibits amphoteric behavior in semiconductors, but its role is in n-type InN remains unresolved. Wurtzite InN is a narrow-gap semiconductor with high electron mobility and is therefore attractive for high-speed electronics and optoelectronic applications. Here we use hard x-ray photoemission spectroscopy (HAXPES) to probe hydrogen-related electronic structure in as-grown and post-annealed InN thin films prepared at different grown temperatures. Post annealing, which reduces the concentration of hydrogen impurities in the films, shifts the core-level spectra toward lower binding energy, consistent with a chemical-potential shift associated with the passivation of electron carriers. In the valence-band spectra, an acceptor-like in-gap feature near the valence-band maximum is suppressed after annealing. Together with the established donor-like behavior of hydrogen in InN, these results suggest that acceptor H- states coexist with donor H+ states in InN. The coexistence of these opposite hydrogen charge states provides a microscopic picture of hydrogen-driven compensation in InN and highlights the amphoteric nature of hydrogen even in a highly n-type semiconductor.

cond-mat.mtrl-sci↗

Updated Tkatchenko Scheffler method and assessment of dispersion methods for alkali-containing systems

The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilocal and hybrid density functional calculations. Despite subsequent many-body extensions, this formulation remains widely used. In 2018, Fedorov et al. reported updated van der Waals radii to the seminal work published in 2009. The present work examines the accuracy of the TS method with updated van der Waals radii (TS_2018), coupled with the semilocal Perdew-Burke-Ernzerhof density functional, for structural predictions of semiconducting and insulating materials. Special attention is paid to materials containing alkali elements, for which the TS_2009 method exhibits a large overbinding, associated with potentially large errors in predicted atomic structures. We also consider a narrower reformulation (TS_alkali) where only the the alkali atoms are corrected, so the method remains otherwise compatible with TS_2009. We compare these methods with a broader set of dispersion corrections--the DFT-D3 method, the exchange-hole dipole moment method, and the beyond-pairwise, nonlocal many-body dispersion method--for ionic and alkali-containing systems more generally. We examine equilibrium geometry predictions for 45 inorganic solid compounds as well as three Cs-containing halide perovskites, CsPb$X_3$ ($X$ = Cl, Br, I). Our results show that the updated van der Waals radii in the TS_2018 and TS_alkali methods resolve the overbinding that is present with TS_2009 in alkali-containing systems, bringing predictions into closer agreement with other dispersion methods. For the halide perovskites, method-dependent differences in predicted cell volumes and shapes persist, and no approach performs with perfect accuracy on all metrics for all three materials.

cond-mat.mtrl-sci↗

Hierarchical Fourier Phase Projection for Local Electronic Observables

In this letter, we develop hierarchical Fourier phase projection (HPP) for the calculation of local electronic observables. The method couples the spatial decay of the density matrix with a hierarchy of Fourier probes, improving accuracy through refinement, and making use of all previously evaluated responses. The variation in the calculated observables during the refinement process carries information on the residual error. We use a locality-based model to estimate the error from these changes with no extra probing calculations. In particular, we demonstrate the method for electron densities and nonlocal pseudopotential forces for fixed Kohn-Sham Hamiltonians of semiconductors, metals and thermally perturbed silica. The convergence is significantly accelerated by the spatial decay of the density matrix, especially if the density matrix is short-ranged. The number of probes necessary to achieve a specific local accuracy is only weakly dependent on the system size within the range of consideration. HPP provides a route toward linear-scaling electronic-structure calculations in which the computational effort for local observables can be matched to the required accuracy, offering an error-aware strategy for large-scale first-principles simulations.

cond-mat.mtrl-sci↗