Abstract
Recent neutron scattering experiments on single crystals of bcc Ba have revealed that the longitudinal branch along the (100) direction is lower than the transverse branch. This anomalous behavior has been studied with use of the frozen-phonon method and is shown to arise from d-electron interactions. The electronic-structure calculations were performed using a first-principles pseudopotential method which yielded values for the crystal lattice constant, bulk modulus, and cohesive energy in good agreement with experiment.
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