Local probing of multiferroics: First-principles study of hyperfine parameters in YMnO₃and YMn₂O₅

Abstract

Abstract.We model the ferroelectric and paraelectric phases in the YMnO3 and YMn2O5, compounds with discussion of the hyperfine parameters at the atomic nuclei: electric field gradient and magnetic hyperfine field, using first-principles density functional theory FP-L/APW+lo method (WIEN2K code). The differences of the changes in hyperfine properties and their correlation due to the onset of polarization in both cases reveal their sensitivity to the different electronic densities changes due to ferroelectricity. In the case of YMnO3 the greater changes appear in the Y and O atoms, while in YMn2O5, where the polarization is induced by a magnetic transition, the parameters at Mn and its bonded O atoms are changed the most. The sensitivity of the parameters to different degrees of approximation in calculations is also discussed.

Hyperfine local probe study of alkaline-earth manganites SrMnO3 and BaMnO3

“…(However, note that the EFG is generally a function of the electron density, and its variation cannot be attributed to displacements only. In other cases, a change of magnetic order while keeping the same structure is enough to change the EFG at some atoms, such as hexagonal rareearth manganites and YMn 2 O 5 [35].) In the present case, the small changes, though essential to stabilize the considerable polarization, are not enough to produce appreciable changes in the EFG.…”

Local inhomogeneous state in multiferroic SmCrO3

“…A ferromagnetic configuration was considered for simplicity. This approach has proven to show good results for the calculation of EFG parameters 48,49 .…”

Exploiting Radioactive Isotopes: from Pollutant Tracking to Solid State Studies Using a Combined Ab Initio and PAC Approach

“…Therefore, taking these advantages into account, from an early state, our group developed expertise within the CICECO/ISOLDE collaboration for DFT calculations of hyperfine parameters (EFG and HMF). We combined PAC and DFT methods in a series of studies, with two main materials interests in the topics of magnetic and multiferroic materials, including manganites and Mn pnictides . Further computational work demonstrated the prediction of EFG as a proxy for the spontaneous polarization in ferroelectric oxides, allowing a close comparison with previous experimental results.…”

“…In the following manuscript we will make a review of the use of radioactive isotopes as local probes for solid state physics, and nanotechnology studies, with a particular emphasis on hyperfine interactions, where CICECO team has promoted and participated within the international collaboration at ISOLDE (Isotope mass Separator On‐Line facility) in CERN, a laboratory dedicated to the production of radioactive isotopes…”