Abstract
We have investigated the structure, energetics, and dynamics of calcium hydride (CaH 2) and calcium deuteride (CaD 2). The crystal structure of CaD 2 (space group Pnma) was determined in detail using high-resolution neutron powder diffraction (NPD) data at both 9 and 298 K. The structure is in excellent agreement with the optimized structure derived from first-principles calculations. The phonon calculations based on the optimized structure reproduce well the phonon density of states of CaH 2 (and CaD 2) measured by neutron vibrational spectroscopy (NVS). The combined NPD and NVS results reveal the complete structural and dynamical details for CaH 2 (CaD 2).
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