Abstract

We present results of an ab initio calculation of the static and dynamical properties of the chlorine molecular crystal. The equilibrium ground-state properties are evaluated employing density-functional theory within the local-density approximation and the plane-wave pseudopotential method. Phonon frequencies and eigenvectors at the \ensuremath{\Gamma} and Y point of the Brillouin zone are calculated using density-functional perturbation theory within the linear-response approach. are accordingly too low. As a result, the intermolecular distances are in good agreement with experiment and so are most of the calculated external phonon frequencies. On the other hand, the intramolecular distance turns out too large and the internal phonon frequencies are accordingly too low.

Keywords

PseudopotentialPhononBrillouin zonePhysicsPerturbation theory (quantum mechanics)Density functional theoryAb initioIntermolecular forceEigenvalues and eigenvectorsCondensed matter physicsAb initio quantum chemistry methodsMolecular physicsQuantum mechanicsMolecule

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Publication Info

Year
1995
Type
article
Volume
51
Issue
1
Pages
210-213
Citations
8
Access
Closed

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Reinhard Bauer, Ole Schütt, P. Pavone et al. (1995). Static and dynamical properties of solid chlorine. Physical review. B, Condensed matter , 51 (1) , 210-213. https://doi.org/10.1103/physrevb.51.210

Identifiers

DOI
10.1103/physrevb.51.210