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We present a detailed $^7$Li- and $^{31}$P-NMR study on single crystalline LiMnPO$_4$ in the paramagnetic and antiferromagnetic phase (AFM, $T_N sim$ 34 K). This allows us to determine the spin directions in the field-induced spin-flop phase. In addition, the anisotropic dipolar hyperfine coupling tensor of the $^7$Li- and $^{31}$P-nuclei is also fully determined by orientation and temperature dependent NMR experiments and compared to the calculated values from crystal structure data. Deviations of the experimental values from the theoretical ones are discussed in terms of Mn disorder which is induced by Li-disorder. In fact, the disorder in the Mn-sublattice is directly revealed by our diffuse x-ray scattering data. The present results provide experimental evidence for the Li-diffusion strongly coupling to structural distortions within the MnPO$_4$ host, which is expected to significantly affect the Li-mobility as well as the performance of batteries based on this material.
The local structure of the spinel LiRh$_2$O$_4$ has been studied using atomic pair distribution function (PDF) analysis of powder x-ray diffraction data. This measurement is sensitive to the presence of short Rh-Rh bonds that form due to dimerization
This paper has been withdrawn by the author due to a crucial citing error in equation 4.
Physics of supercritical state is understood to a much lesser degree compared to subcritical liquids. Carbon dioxide in particular has been intensely studied, yet little is known about the supercritical part of its phase diagram. Here, we combine neu
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We demonstrate th
We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $sim$0.29 eV and a high ionic conductivity of $5.7 times 10^{-4}$ S cm$^{-1}$ at room