Site symmetry and crystal symmetry: a spherical tensor analysis

Details Site symmetry and crystal symmetry: a spherical tensor analysis Site symmetry and crystal symmetry: a spherical tensor analysis

2008-06-03

arxiv.org/abs/0806.0438v1

Journal of Physics: Condensed Matter 20, 45 (2008) 455205

Physics

Condensed Matter

Strongly Correlated Electrons

27 pages, 3 figures

Scientific paper

10.1088/0953-8984/20/45/455205

The relation between the properties of a specific crystallographic site and the properties of the full crystal is discussed by using spherical tensors. The concept of spherical tensors is introduced and the way it transforms under the symmetry operations of the site and from site to site is described in detail. The law of spherical tensor coupling is given and illustrated with the example of the electric dipole and quadrupole transitions in x-ray absorption spectroscopy. The main application of the formalism is the reduction of computation time in the calculation of the properties of crystals by band structure methods. The general approach is illustrated by the examples of substitutional chromium in spinel and substitutional vanadium in garnet.

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