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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Chen et al. (1986) studied this question.
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