Enlarged symmetry groups of finite-size clusters with periodic boundary conditions (Q1181258)
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English | Enlarged symmetry groups of finite-size clusters with periodic boundary conditions |
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Enlarged symmetry groups of finite-size clusters with periodic boundary conditions (English)
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27 June 1992
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The paper deals with the consequences of approximating the space group symmetry of an ideal crystal by a finite space group \(G_ 0\) by means of Periodic Boundary Conditions (PBC). Quantum mechanically the PBC assumption leads in reciprocal space to consider a finite number of wavevectors only and in direct space to a finite-cluster description involving \(M\) different cluster sites, each site representing an equivalence class with respect to a PBC-unit-cell. In analogy with the symmetry characterization of non-rigid molecules, the full symmetry group \(G_ f\) of such a cluster is the subgroup of the permutation group \(S_ M\) of the cluster sites leaving the Hamiltonian invariant. One can then distinguish among three cases for the group \(G_ f\) which may: A) be a proper subgroup of \(G_ 0\), B) contain elements not belonging to \(G_ 0\), C) be identical with \(G_ 0\). The relations between these three cases are discussed. In case B) the elements of \(G_ f\) not belonging to \(G_ 0\) represent hidden symmetries giving possibly rise to sticking together of irreducible representations of \(G_ 0\). These accidental degeneracies have been observed experimentally as well as in computer simulation. The ideas are analyzed further on a group theoretical base for the case of simple, body-centered, and face-centered cubic lattices and for the 2-dimensional square lattice.
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space group symmetry
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crystal
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finite space group
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Periodic Boundary Conditions
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wavevectors
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symmetry groups
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permutation group
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cluster sites
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Hamiltonian
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hidden symmetries
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irreducible representations
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cubic lattices
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