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To extract a pure atomic-resolution hologram around hydrogen from a two-dimensional (2D) neutron intensity distribution around a single crystal, enhancement of the holographic signal and suppression of the diffuse scattering are important; sample cooling can achieve both. To estimate the performance of sample cooling in achieving these requirements, the angular anisotropy of the neutron intensities around a PdH078 single crystal was measured at 300 K and 100 K. In addition to the reduction in the diffuse scattering intensity, the pattern itself changed markedly upon sample cooling, thus indicating a significant modification of the hydrogen lattice dynamics. The reconstruction from a hologram, which was obtained by subtracting the diffuse scattering pattern, shows images of H and Pd nuclei as negative and positive peaks, respectively. In particular, such reconstruction at 100 K exhibits distinct H images at distant positions owing to the suppression of hydrogen motion. These features are important for the determination of hydrogen sites in various materials. [ABSTRACT FROM AUTHOR]

A metallic perovskite-type hydride LiNiH3 was synthesized based on first-principles prediction. We theoretically examined its electronic structure and found that half of the Ni-H derived antibonding states are occupied and that the modest thermodynamic stability depends on a delicate balance between (i) destabilization and (ii) alleviation of compression frustration in corner-sharing octahedra, both of which arise from occupation of antibonding states. Through density-functional analyses of the electronic structure and lattice instability extending over LiTH3 series (T = Fe, Co, Ni, and Cu), we showed that the balance is in fact reflected in their thermodynamic stability. [ABSTRACT FROM AUTHOR]