Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0201582

NMR comparative study of PbMg_1/3Nb_2/3O_3 and PbSc_1/2Nb_1/2O_3 local structure

V. V. Laguta·M. D. Glinchuk·I. P. Bykov·R. Blinc·A. Gregorovic·B. Zalar
View original source ↗Read source document ↗Export metadata ↓

Abstract

The 93Nb and 45Sc NMR spectra in PbSc_1/2Nb_1/2O_3 (PSN) and PbMg_1/3Nb_2/3O_3 (PMN) disordered relaxor ferroelectrics at the temperature T > T_0 (T_0 is the temperature of the dielectric susceptibility maximum) have been studied. Spectra analysis was performed on the base both of the analytical description of NMR lines shapes, allowing for homogeneous and inhomogeneous broadening related to a random distribution of the electric field gradients and numerical Monte Carlo method taking into account electric field gradients originated from random distribution of Mg, Sc and Nb ions (which may be shifted or not) over B-type cation sites. The observed 1/2 -1/2 transition spectrum both of the 93Nb and 45Sc nuclei in the PSN was shown to contain a narrow (3-4 kHz) almost isotropic part and a broad strongly anisotropic part. These two components of NMR spectra are related to 1:1 Sc/Nb ordered and compositionally disordered regions of the crystal, respectively. It was shown that in the disordered regions Sc^3+, Nb^5+ and O^2- ions are shifted from their cubic lattice sites at one of three possible directions: <100>, <110> or <111>. In PMN the NMR spectrum of 93Nb contains practically only the broad component. The portion of unbroadened spectrum that may correspond to ideal 1:2 regions accounts only for 1-2 percent of the total integral intensity. No evidance was obtained about existence of the 1:1 regions in PMN. The NMR data demonstrate that in PMN the cubic symmetry at T > T_0 is locally broken due to ions shifts similar to that in disordered PSN. The values of the ion shifts were estimated in the point charges point dipoles approximation of the electric field gradients calculation both in the PSN and PMN.

Explore related subjects

cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

V. V. Laguta, M. D. Glinchuk, I. P. Bykov, R. Blinc, A. Gregorovic, B. Zalar. 2002-02-01. NMR comparative study of PbMg_1/3Nb_2/3O_3 and PbSc_1/2Nb_1/2O_3 local structure. https://arxiv.org/abs/cond-mat/0201582

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

KEEP EXPLORING

Related papers

arXiv2026

Incommensurate structural and magnetic modulations in potassium-rich cryptomelane, K$_x$Mn$_8$O$_{16}$ ($x\approx1.45$)

Cryptomelane is a hollandite-like material consisting of K$^+$ cations in an $α$-MnO$_2$ tunnel-like crystallographic motif. Cryptomelane with stoichiometry K$_x$Mn$_8$O$_{16}$ ($x\approx1.45$) has been synthesized and its magnetic properties investigated using variable-temperature magnetic susceptibility, heat capacity, and neutron powder diffraction. Three distinct transitions at $T_1=184$\,K, $T_2=54.5$\,K, and $T_3=24$\,K are observed. At $T_1$ there is a subtle tetragonal$\rightarrow$monoclinic transition associated with emergence of a set of non-magnetic superstructure peaks indexable to a $\vec{k}_\mathrm{struc}\approx0.74\vec{c^*}$ incommensurate modulation parallel to the $α$-MnO$_2$ tunnels. Our findings are consistent with a relation previously reported in titanate hollandites, that $x\approx2|\vec{k}_\mathrm{struc}|$. Magnetic Bragg peaks emerge below $T_2=54.5$\,K, and their positions indicate an incommensurate modulated magnetic structure. The model consistent with the data is a dual-$\vec{k}_\mathrm{mag}$ structure with a ferromagnetic $|\vec{k}_\mathrm{mag}|=0$ component and an incommensurate $\vec{k}_\mathrm{mag}\approx0.37\vec{c^*}$, with the latter most likely to be helical. The period of oscillation of the incommensurate magnetic component is in line with predictions based on a Heisenberg spin Hamiltonian [Mandal \textit{et al}. Phys. Rev. B 90, 104420 (2014)]. Below $T_3=24$\,K, there is a magnetic transition, which gives rise to a different set of magnetic Bragg peaks indicative of a highly complex magnetic structure.

cond-mat.mtrl-sci↗
arXiv2026

An anisotropic functional for two-dimensional material systems

Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose a special challenge, as all these materials and their heterostructures have a crucial similarity. The underlying atomic structures are strongly spatially inhomogeneous, implying that current exchange-correlation functionals, that in almost all cases are isotropic, are ill-prepared for an accurate description. We present an anisotropic screened-exchange potential, that remedies this problem and reproduces the band-gap of 2D materials as well as the piecewise linearity of the total energy with fractional occupation number.

cond-mat.mtrl-sci↗
arXiv2026

Thermally-driven reorientation of the Néel vector in altermagnetic MnTe

Altermagnets are novel magnetic systems that possess a spin-polarized electronic band structure without a net magnetic moment, making them promising for device applications. Hexagonal MnTe, a prototypical altermagnet, arguably exhibits the most properties consistent with theoretical predictions, including an anomalous Hall effect despite a vanishing net magnetization, and altermagnetinduced electronic band splitting. However, fundamental questions remain, including why some effects only appear significantly below the magnetic ordering temperature. Here, we resolve this discrepancy by revealing a reorientation of the Néel vector in single-crystalline MnTe. The Néel vector points 30° from the a-axis at low $T$, before aligning directly with the a-axis around $T\simeq 260$ K. We attribute this to single-ion anisotropy, which depends on temperature-dependent lattice parameters. We obtained these results using muon-spin spectroscopy, magnetization measurements, and X-ray diffraction; we show that the findings are consistent with neutron diffraction. Manipulating this effect, for example through strain, could unlock sensitive electronic detection schemes for external stimuli, paving the way for functional altermagnetic devices.

cond-mat.mtrl-sci↗