Hyperfine Interactions in MnAs studied by Perturbed Angular Correlations of $gamma$-Rays using the probe $^{77}$Br$rightarrow^{77}$Se and first principles calculations for MnAs and other Mn pnictides

The MnAs compound shows a first-order transition at T$_Capprox42$ C, and a second-order transition at T$_tapprox120$ C. The first-order transition, with structural (hexagonal-orthorhombic), magnetic (FM-PM) and electrical conductivity changes, is associated to magnetocaloric, magnetoelastic, and magnetoresistance effects. We report a study in a large temperature range from $-196$ up to $140$ C, using the $gamma-gamma$ perturbed angular correlations method with the radioactive probe $^{77}$Br$rightarrow^{77}$Se, produced at the ISOLDE-CERN facility. The electric field gradients and magnetic hyperfine fields are determined across the first- and second-order phase transitions encompassing the pure and mixed phase regimes in cooling and heating cycles. The temperature irreversibility of the 1st order phase transition is seen locally, at the nanoscopic scale sensitivity of the hyperfine field, by its hysteresis, detailing and complementing information obtained with macroscopic measurements (magnetization and X-ray powder diffraction). To interpret the results, hyperfine parameters were obtained with first-principles spin-polarized density functional calculations using the generalized gradient approximation with the full potential (L)APW+lo method (textsc{Wien2k} code) by considering the Se probe at both Mn and As sites. A clear assignment of the probe location at the As site is made and complemented with the calculated densities of states and local magnetic moments. We model electronic and magnetic properties of the chemically similar MnSb and MnBi compounds, complementing previous calculations.

Ab-initio study of the relation between electric polarization and electric field gradients in ferroelectrics

The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of inversion symmetry of the electronic charge distribution is necessary for the appearance of the electric polarization. We present first-principles density functional theory calculations of ferroelectrics such as BaTiO3, KNbO3, PbTiO3 and other oxides with perovskite structures, by focusing on both EFG tensors and polarization. We analyze the EFG tensor properties such as orientation and correlation between components and their link with electric polarization. This work supports previous studies of ferroelectric materials where a relation between EFG tensors and polarization was observed, which may be exploited to study ferroelectric order when standard techniques to measure polarization are not easily applied.