Lattice Bravais lattices, translation

In two dimensions, five different lattices exist, see Fig. A.2. One recognizes the hexagonal Bravais lattice as the unit cell of the cubic (111) and hep (001) surfaces, the centered rectangular cell as the unit cell of the bcc and fee (110) surfaces, and the square cell as the unit cell of the cubic (100) surfaces. Translation of these unit cells over vectors hat +ka2, in which h and k are integers, produces the surface structure. 

The combination of the point lattices constructed on the basis of the crystallographic systems with the possible centring translation results in the 14 so-called Bravais lattice type, illustrated in Fig. 3.4. Substituting (decorating) each lattice... 

The complete charge array is built by the juxtaposition of this cell in three dimensions so that to obtain a block of 3 x 3 x 3 cells, the cluster being located in the central cell. In that case the cluster is well centered in an array of475 ions. Practically and for computational purposes, the basic symmetry elements of the space group Pmmm (3 mirror planes perpendicular to 3 rotation axes of order 2 as well as the translations of the primitive orthorhombic Bravais lattice) are applied to a group of ions which corresponds to 1/8 of the unit cell. The procedure ensures that the crystalline symmetry is preserved. 

Again, our first concern must be to see how many ways there are in which the translation vectors can be related to one another (relative lengths, angles between them) to give distinct, space-filling patterns of equivalent points. We have seen (Section 11.2) that in 2D there were only 5 distinct lattices. We shall now see that in 3D there are 14. These are often designated eponymously as the Bravais lattices and are shown in Figure 11.11, in the form of one unit cell of each. 

Now that we have enumerated all of the 3D lattices, the 14 Bravais lattices, we can look in more detail at their symmetries. First of all, it must be recognized that every lattice point is a center of symmetry. The translation vectors tx, t2, and t3 are entirely equivalent to tj, -t2, and -t3, respectively. Therefore, in determining the point symmetry at each lattice point (which is what symmetry of the lattice means) we must include the inversion operation and all its products with the other operations. 

It is not always possible to choose a unit cell which makes every pattern point translationally equivalent, that is, accessible from O by a translation a . The maximum set of translationally equivalent points constitutes the Bravais lattice of the crystal. For example, the cubic unit cells shown in Figure 16.2 are the repeat units of Bravais lattices. Because nt, n2, and w3 are integers, the inversion operator simply exchanges lattice points, and the Bravais lattice appears the same after inversion as it did before. Hence every Bravais lattice has inversion symmetry. The metric M = [a, a ] is invariant under the congruent transformation... 

We now remove the inconvenience of the translation subgroup, and consequently the Bravais lattice, being infinite by supposing that the crystal is a parallelepiped of sides Aja,-where ay, j 1,2,3, are the fundamental translations. The number of lattice points, N1N2N3, is equal to the number of unit cells in the crystal, N. To eliminate surface effects we imagine the crystal to be one of an infinite number of replicas, which together constitute an infinite system. Then... 

McKean 182> considered the matrix shifts and lattice contributions from a classical electrostatic point of view, using a multipole expansion of the electrostatic energy to represent the vibrating molecule and applied this to the XY4 molecules trapped in noble-gas matrices. Mann and Horrocks 183) discussed the environmental effects on the IR frequencies of polyatomic molecules, using the Buckingham potential 184>, and applied it to HCN in various liquid solvents. Decius, 8S) analyzed the problem of dipolar vibrational coupling in crystals composed of molecules or molecular ions, and applied the derived theory to anisotropic Bravais lattices the case of calcite (which introduces extra complications) is treated separately. Freedman, Shalom and Kimel, 86) discussed the problem of the rotation-translation levels of a tetrahedral molecule in an octahedral cell. 

If the 10 point groups allowed are arranged in nonredundant patterns allowed by the five 2D Bravais lattices, 17 unique two-dimensional space groups, called plane groups, are obtained (Fedorov, 1891a). Surface structures are usually referred to the underlying bulk crystal structure. For example, translation between lattice points on the crystal lattice plane beneath and parallel to the surface (termed the substrate) can be described by an equation identical to Eq 1.10 ... 

In direct analogy with two dimensions, we can define a primitive unit cell that when repeated by translations in space, generates a 3D space lattice. There are only 14 unique ways of connecting lattice points in three dimensions, which define unit cells (Bravais, 1850). These are the 14 three-dimensional Bravais lattices. The unit cells of the Bravais lattices may be described by six parameters three translation vectors (a, b, c) and three interaxial angle (a, (3, y). These six parameters differentiate the seven crystal systems triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, and cubic. 

Bravais lattice — used to describe atomic structure of crystalline -> solid materials [i,ii], is an infinite array of points generated by a set of discrete translation operations, providing the same arrangement and orientation when viewed from any lattice point. A three-dimensional Bravais lattice consists of all points with position vectors R ... 

The actual infinite lattices are obtained by parallel translations of the Bravais lattices as unit cells. Some Bravais cells are also primitive cells, others are not. For example, the body-centered cube is a unit cell but not a primitive cell. The primitive cell in this case is an oblique parallelepiped constructed by using as edges the three directed... 

The problem of combining the point groups with Bravais lattices to provide a finite number of three-dimensional space groups was worked out independently by Federov and by Schoenflies in 1890. Since the centred cells contain elements of translational symmetry new symmetry elements, not of the point-group type are generated in the process. 

Like the diamond stracmre discussed earlier, the honeycomb stracture is not itself a Bravais lattice. If the lattice is translated by one nearest-neighbor distance, the lattice does not go into itself. There are two nonequivalent, or distinct types of sites per unit cell, atoms a and b, separated by a distance Uq, as shown later in Figure 4.6. However, a Bravais lattice can be created by taking this pair of distinct atoms to serve as the basis. Doing so, shows that the vectors of the two-dimensional hexagonal lattice, a and U2, are primitive translation vectors. A given site on one sublattice with coordinates (0, 0), has three nearest neighbors on the other sublattice. They are located at (0, U2), (fli, 0), and (- , 0). 

There are fourteen 3-dimensional lattices consistent with the types of rotational symmetry which a 3D repeating pattern may possess. These infinite 3D frameworks are the 14 Bravais lattices (Fig. 2.7) and Table 2.1. The repeat distances (unit translations) along the axes define the unit cell, and the full lines in Fig. 2.7 show one unit cell of each lattice. 

LDA methods have been employed to investigate solids in two types of approaches. If the solid has translational symmetry, as in a pure crystal, Bloch s theorem applies, which states that the one-electron wave function n at point (r + ft), where ft is a Bravais lattice vector, is equal to the wave function at point r times a phase factor ... 

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