Generalized finite space groups (Q1333415)

The Born von-Karman periodic boundary conditions imposed on systems with space group symmetry lead to finite space groups \(G_ N\) which are a homomorphic image of a space group \(G\) with kernel a sublattice group \(T(N)\) of finite index in the lattice group \(T\) of \(G\). The finite translational group of \(G_ N\) is then \(T_ N \simeq T/T(N)\). The elements of \(T(N)\) can be obtained from those of \(T\), expressed with respect to a lattice basis, by an integral non-singular matrix \(M(N)\) with positive entries. Invariance of \(T\) and \(T(N)\) with respect to a same point group is ensured by taking \(M(N)\) diagonal. Doing the same with respect to so-called conventional lattice bases (leading to centered lattices) requires additional constraints on the elements of the matrix \(M(N)\). The authors also consider the more general case of finite space groups obtained as factor group \(G_ Z \simeq G/T(Z)\), with \(G\) again a space group and \(T(Z)\) a sublattice group of finite index in \(T\) expressible, in an analogous way as above, by means of a matrix \(M(Z) \in L^ +(3,Z)\), with \(L^ +(3,Z)\) the semi-group of all non-singular 3- dimensional integral matrices. The requirement of a same point group for \(G\) and for \(G_ Z\) implies conditions for \(M(Z)\) which depend on whether one considers as equivalent point groups belonging to a crystal class or to an arithmetic class. The finite translational group \(T_ Z \simeq T/T(Z)\) may contain the Born von-Karman group \(T_ N\) as a proper subgroup. Implications for the structure of the generalized finite space groups are discussed.