Journal
PHYSICAL REVIEW B
Volume 62, Issue 9, Pages 5482-5488Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.5482
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In order to gain more insight into factors governing the relative stability of the fee and hcp structures of the rate-gas solids Ne through Xe, we performed nh initio coupled-cluster calculations far the most important three- and four-body terms in the many-body expansion of the cohesive energy. These terms are combined with empirical two-body potentials derived from dimer data and with a multipole expansion for the long-range three-body terms. In addition, we calculated phonon spectra, in harmonic approximation, for the two structures. Including zero-point energies, our results agree very well with experimental data for the fee structure. The hypothetical hcp structure, which is lower in energy with two-body potentials, Is destabilized by short-range three-body terms and, even more important, by the contribution of zero-point vibration.
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