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    AM Ch4

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    Physics

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    4 Crystal Lattices Bravais Lattice and Primitive Vectors Simple, Body-Centered, and Face-Centered Cubic Lattices Primitive Unit Cell, Wigner-Seitz Cell, and Conventional Cell Crystal Structures and Lattices with Bases Hexagonal Close-Packed and Diamond Structures Sodium Chloride, Cesium Chloride, and Zincblende Structures 64 Chapter 4 Coys Lattices Those who have not wandered amidst the mineralogical departments of natural story museums are often surprised to learn that metals, like most other solids, are crystalline, for although one is wed to the very obvious crystalline features of quartz, diamond, and rock salt, the characteristic plane faces at sharp angles with one another are absent from metals in their most commonly encountered forms. However, those ‘metals that occur naturally in the metallic state are quite often found in erystalline forms, which are completely disguised in finished metal products by the great mal- leability of metals, which permits them to be fashioned into whatever macroscopic shape one wishes. ‘The true test of crystallinity is not the superficial appearance of a large specimen, bbut whether on the microscopic level the ions are arranged in a periodic array.! This underlying microscopic regularity of erystalline matter was long hypothesized 1s the obvious way to account for the simple geometric regulatities of macroscopic crystals, in which plane faces make only certain definite angles with each other. It received direct experimental confirmation in 1913 through the work of W. and LL Bragg, who founded the subject of X-ray erystallography and began the inves- tigation of how atoms are arranged in solids. Before we describe how the microscopic structure of solids is determined by X-ray The more growl we of he erm provides an dent definition of «Breas late with the pre ‘ion ofdetaton (andthe nonpeeudil nate of deintin (2): A Brava latices a discrete set of vector otal ina plae, closed under vector aio aad subtraction (., the sum and dierence of ‘Sry two weston the set a lin hee), Primitive Unit Cell 71 COORDINATION NUMBER ‘The points in a Bravais lattice that are closest to a given point are called its nearest neighbors. Because ofthe periodic nature ofa Bravais lattice, cach point has the same ‘number of nearest neighbors. This number is thus a property of the lattice, and is referred to as the coordination monber of the lattice. A simple cubic lattice has co- ‘ordination number 6; a body-centered cubic lattice, 8; and a face-centered cubic lattice, 12. The notion of a coordination number can be extended in the obvious way tosome simple arrays of points that are not Bravais lattices, provided that each point in the array has the same number of nearest neighbors. PRIMITIVE UNIT CELL ‘A volume of space that, when translated through all the vectors in @ Bravais lattice, ust fills all of space without either overlapping itself or leaving voids is called a ‘Primitive cell or primitive unt cell ofthe lattice.* There is no nique way of choosing 4 primitive cell fora given Bravais lattice. Several possible choices of primitive cells. {or a two-dimensional Bravais lattice are illustrated in Figure 4.10. Figure 4.10 Several possible chess of primitive cll for single two-dimensional Braals ates. A primitive cell must contain precicely one lattice point (unless that there are points on its surface). It follows that ifm isthe density of points in the lattice” and vis the volume ofthe primitive cell then mo = 1. Thus 0 = I/n Since "Tranation of the primitive all ny ports common surface points; the nncvelaping proviso ‘sory iteoded to probit overlapping regions of nonzero volume. "The cesity oF Bravais ate points eed po, ofcourse, be ental to the density of conduction ‘decors in meal When the pss of confsion is pres, all pe he two ene ith ‘Stet sat" T Capers sta Lattices this result holds for any primitive cell, the volume of a primitive cell is independent of the choice of cel Tals follows from the definition ofa primitive cell that, given any two primitive cells of arbitrary shape, itis possible to cut the first up into pieces, which, when translated through appropriate lattice vectors, can be reassembled to give the second, ‘This is illustrated in Figure 4.11. Figure 4.11 ‘Two possible primitive cells for 2 two-dimen sonal Brevais ltice. The parallelogram cell (Ghaded) is obviously primitive; additional Ihewegonal cells are indicated to demonsirste that the hexagonal cell is also primitive. The parallelogram can be cut ieto pices, which, ‘when translated throveh latice vectors, 1e- tssemble to form the hexagon. The translations forthe four gepions of the pagalielogram are Region ICO; Region (BO; Region AD; Region IV—no translation, “The obvious primitive cell to associate with a particular set of primitive vectors, ‘1,845, isthe set ofall points r ofthe form Pema txt + amy 46 forall x ranging continuously between 0 and I; ie, the parallelipiped spanned by the three vectors a, 83, and as. This choice has the disadvantage of not displaying the fall symmetry ofthe Bravais lattice. For example (Figure 4.12), the unt ell(46)for the choice of primitive vectors (4.5) ofthe fee Bravais lattice is an oblique parallelipiped, ‘which does not have the fell cubic symmetry of the lattice in which itis embeded. {Kis often important to work with cells that do have the full symmetry oftheir Bravais lattice. There are two widely used solutions to this problem: Figure 4.12 Primitive and conventional unit ells for the face centered eubie Bravais tice. The conventional cel the large cube. The primitive cel i the Figure with six roallelogram faces. tas one querter the vlume of the cube, and rather les symmetry. Wigner Seite Primitive Cel 73 CONVENTIONAL UNIT CELL ‘One can fill space up with nonprimitive unit éells (known simply as unit cells or conventional unit cells) A unit cel isa region that just fills space without any over- lapping when translated through some subset ofthe vectors of a Bravais lattice. The ‘conventional unit call is generally chosen to be bigger than the primitive cell and to have the required symmetry. Thus one frequently describes the body-centered cubic, lattice in terms of a cubic unit eal (Figure 4.13) that is twice as large as a primitive ‘boc unit cell, and the face-centgred cubic lattice in terms of a cubic unit cell (Figure 4.12) that has four times the volume of a primitive foc unit cell (That the conventional cells are two and four times bigger than the primitive cells is easily seen by asking ‘how many lattice points the conventional cubic cell must contain when it isso placed that no points are on its surface) Numbers specifying the size of a unit cell (uch as the single number a in cubic crystals ae called lattice constants. Figure 413, Primitive ard conventional uit cells forthe body centered cubic Bravas latice, The primitive cell (ehaded) has half the volume of the conventional cubic cel WIGNER-SEITZ PRIMITIVE CELL ‘One can always choose a primiice cell with the full symmetry of the Bravais lattice. By far the most common such choice i the Wigner-Seitz cell The Wigner-Seitz cell about a lattice point is the region of space that i closer to that point than to any ‘other lattice point.!° Because of the translational symmetry of the Bravais lattice, ‘the Wigner Seitz cell about any one lattice point must be taken into the Wigner-Seitz, cell about any other, when transiated through the lattice vector that joins the two points. Since any point in space has a unique lattice point, as its nearest neighbor? it will belong to the Wigner-Seitz cell of precisely one lattice point. It follows that & Sch eal cn be dont for any staf cate pointe tat do no sess fora Brava tate I this broader conte! the ce sk as 3 Voroy pobybedron. ncostrast to the Wigner Sete Colt strctre and retain of gncal Voroney polyhedron wil depend on which pot of tbe ty eos 7 Facet fr pois on the commen surface af wo or more Wigner Sit cl. TA Chapter 4 Crystal Lattices Wigner-Setz cell, when translated through all Lattice vectors, will just fill space without overlapping; ic, the Wigner-Seit elisa primitive ex Since there is nothing in the definition of the Wigner-Seitz cell that refers to any particular choice of primitive vectors, the WignerSeitz cell vill be as symmetrical asthe Bravas lattice? ‘The Wigoer-Seitz unit cells lustrated for a e-dimensional Bravsis lattice in Figure 4.14 and for the three-dimersional body-centered cubic and face-centered cabic Bravais latices in Figures 415 and 416 [Note that the Wigner-Seitz unit cell about alatie point can be constructed by drawing lines connccting the point to all others” inthe latice, bisecting cach line © Figure 1s ‘The Wigner Seitz call for a te dimersional Bravais tice. The st side ofthe cel sect ‘the Fines joining the central poets 1 its sx ‘nearest neighboring point (shown as dashed lines). In two dimensions the Wigner Seitz calls always & hexagon unless the lati is ‘rectangular (se Preblem 4) Figure 4.18 The Wigner Seitz cll for the body-centered cubic Brows latice a “truncated octahedron") The surrounding cubes ‘conventional body-enterd cubic cel with s lattice point st (center and on cach vertex. The hexagonal faces bc the Tine joining the cenral point to the poinis on the vertices (dravin a sold lines). The square feces biset the ies ining the central point to the central points in each of the sx neigh- boring eubic cells (not drawn). The hexagons are epuar(soe Problem 4), Figure 416 Wigner Seitz cll for the face-centered cubic Brevis latice (a “rhombic dodecahedron”). The surrounding ‘ube is ro the conventional cubic cel of Figure 412, but one in which latice points are atthe center of the cube and atthe center of the 12 edges, Each of the 12 (congruent) faes is perpendicular to tne joining the ‘ental point toa point on the center of an edge A pec deftion of “es mmr” gven in Chaps 7. In practice only nity sal umber of cathy points cally! lanes hat bound the cel Crystal Structore; Lattice witha Basis 75. With a plane, and taking the smallest polyhedron containing the point bounded by these planes. CRYSTAL STRUCTURE; LATTICE WITH A BASIS [A physical crystal can be described by giving its underlying Bravais lattice, together with a description of the arrangement of atoms, molecules, ions, ete, within a particular primitive cell. When emphasizing the ference between the abstract pattern of points composing the Bravas lattice and an actual physical erystal™* embodying thelatice, the technical term “crystal structure” isused. A erystl structure consists of identical copies ofthe same physical unit, called the basis, located at all the points of a Bravas latice (or, equivalently, translated through all the vectors ‘ofa Bravas lattice). Sometimes the term latice with basis is used instead, However, “Intice with basis is also used in a more general sense to refer to what results even when the basic units nor a physical objector objets, but another set of points. For example, the vertices of a two-dimensional honeycomb, though not a Bravais, lattice, can be represented as a two-dimensional triangular Bavas latice’® with a ‘wo-point basis (Figure 417). A crystal structure with a basis consisting ofa single stom orion is often called a monatomic Bravais lati. Figure 4.17 ‘The honeycomb net, drawn so a to emphasize that iis Brava lattice with two-point basis. The pairs of points joined by heavy Solid lines ae identically place in the primitive eels (parallelogram) of the underlying, Bravas latice One also can deseribe a Bravais lattice asa lattice with a basis by choosing a non- primitive conventional unit cel. This is often done to emphasize the cubic symmetry ‘of the bee and foc Bravais lattices, which are then described respectively, as simple cubic lattices spanned by af, af, and a2, with a two-point basis, jareen (bee) an or four point basis, 0 SE+M SFM Fer) (feo (48) ‘ot il iene in Bing nein exten. "9 Spane=* ty to primitive sectors eq length, making an ange of 16 Chapter 4 Crystal Latices SOME IMPORTANT EXAMPLES OF CRYSTAL STRUCTURES AND LATTICES WITH BASES Diamond Structure ‘The diamond lattice (formed by the carbon atoms ina diamond crystal) consist of two interpenetrating face-centered cubic Bravais lattices, displaced along the body diagonal ofthe cubic cell by one quarter the ength ofthe diagonal. It can be regarded ‘as a face centered cubic lattice with the two-point basis and (a/4)(& + § + 2) The coordination number is 4 (Figure 4.18). The dismond lattice is not a Bravais lattice, Figure 4.18 CConventioal cubic cell of the diamond lat. For darty, stes corresponding to oe ofthe to interpecetatingface-cemtered cubic lations ate urshaded (In the zincblende strectue the shaded sts are occupied by one kind of tn, fd the ushaded by snother) Nearest neighbor bonds have been drawn in The four nearest _eighbors ofeach point frm the vertices ofa ‘regular tevabodron, because the environment of any point difers in orientation from the environments ofits nearest neighbors. Elements crystallizing in the diamond structure are given in Table 43. ‘Table 43 ELEMENTS WITH THE DIAMOND CRYSTAL STRUCTURE ELEMENT ccune stor a (A) 357 543 566 6 Hexagonal Close-Packed Structure “Though not a Bravais lattice, the hexagonal close-packed (bep) structure ranks in importance with the body-centered cubic and face-centered cubic Bravais lati about 30 elements crystallize in the hexagonal close-packed form (Table 4.4). ‘We us the word “lane,” witout qulifcton, offer ether to «Bras late ors lice with bess Important Examples of Crystal Structures and Lattices wth Bases 77 Table 44 ELEMENTS WITH THE HEXAGONAL CLOSE-PACKED CRYSTAL STRUCTURE, upeta(A) © ea mmet aA) Bead SSNS SCs 2M 4x18 coe Sh ier 52 161 C365 596 Re 216 446182 aco 251 40712 2m 4% 19 Dy 39565157 Se 331527 159 BH 456 $39 157 Th 3m 50 158 Gi 36h sk 2s 48 19 Beek) 357 $8 16) Mas $83 Lo Hr 320 $06 158 Tm ast 555197 Ho 38 sans) oy Nes snr 478 607 1m 266 495186 te 450 $85 ts) Ah Sis 1s Me 321321 1a = Nd 366 5.90161 “Ideal” 163 Underiying the hep structure isa siple hexagonal Brava atic, ica by sacking two-dimensional wiangular nets! drelly above cach ather Figre 419) The direc tion 6f stacking (a, below) is Known asthe c-axis Three primlive vectors ate via 2 “The first two generate a triangular lattice in the x-y plane, and the third stacks the planes a distance c above one another. “The hexagonal close-packed structure consists of two interpenetrating simple hex- agonal Bravais lattices, displaced from one another by a,/3 + as/3 + as/2 (Figure 420), The name reflects the fact that close-packed hard spheres can be arranged in asa ao Skt aaa as Figure 419 ‘The simple hexagonal Bravas latice. Two-dimensional triangular nets (shown in inset) stocked directly abow one another, «distance caper 78 Chapter 4 Crystal Lattices Figure 420 “The hexagonal close-packed erystal structure. It can be viewed two inlerpenetrating simple hexagonal Bravais latices, displaced vertically by a distance c/2 long the common c-axis, and displaced horizontally 0 that the points of one lie dineztly above the centers Of the triangles formed by the points of the other Fiale -§ 1.632990. (4.10) Figure 421 : ‘View rom sboveof the frst two yesin stack of cannontalls The fist layer is arranged ina lane tang atice Balls inthe second layer placed shove alternate interstices ithe fs. I alls inthe third Iyer are placed directly akove those in the fst at sites of the OPE ~ shown in inset (2) balls n the fourth direty above those in the second, ete, the resulting structure will be close-packed hexagon I, however, balls inthe third ayer are placed f direlly above those interstices in the fst that were not covered by ballin the second, st sites ofthe ype shown in inset (t, balls inthe fourth ¢ yer placed decty above those in the fs, balls in the fifth directly above those in the second, ec, the resulting structure will be face- centered cubic (with the body diagonal of the tube oriented vertically.) Because however, the symmetry ofthe hexagonal close-packed latice is independent of the cj ratio, the name i. not restricted to this case. The value c/a = /8/3 is sometimes called “ideal,” and the truly close-packed structure, with the idl value of eis known as an ideal ep structure. Unless, however, the physical units in the hep structure are actually close-packed spheres, there is noon why c/a should be ideal (see Table 4.4 Some Ingortant Examples of Crystal Srectures and Lattices with Bases 79 Note, as in the case ofthe diamond structure, that the hep lattice is not a Bravais lattice, because the orientation of the environment of a point varies from layer to layer along the c-axis. Note also that, when viewed along the c-axis, the two types of planes merge to form the two-dimersional honeycomb array of Figure 43, which is not a Bravais lattice. Other Close-Packing Possibilities ‘Note that the hep structure isnot the only way to close-pack spheres. If the first two layers are laid down as described above, but the third is placed in the other set of depressions in the second—ic, those lying above unused depressions in both the first and second layers (see Figure 421)—and then the fourth layers placed in depressions in the third ditectly above the balls inthe first, the fith above the second, and so on, ‘one generates a Bravais lattice. This Bravais latice turns out to be nothing but the face-centered cubic lattice, with the cube diagonal perpendicular to the triangular planes (Figures 422 and 423) Figure 422 ~_£ How to section the face centered cubic Brava attics to get LO len mci ee Figure 423 ‘Acc section of some face-cntered cubic close-packed spheres, “There are infinitely many other close-packing arrangements, since each successive layer can be placed in either of two positions. Only fec close-packing gives @ Bravais lattice, and the fee (..ABCABCABC...) and hep (...ABABAB...) structures are by far the most commonly encountered. Other close-packed structures are observed, however. ain rare earth metals, for example, take on a structure of the form (-ABACABACABAC...). 80 Chapter 4 Crystal Latins ‘The Sodium Chloride Structure ‘We are forced to describe the hexagonal close-packed and diamond lattices as lattices ‘with bases by the intrinsie geometrical arrangement of the lattice points. A lattice twit a basis is also necessary, however, in describing crystal structures in which the ‘stom of ions are located only atthe points of Brevais lattice, but in which the crystal Structure nevertheless lacks the full translational symmetry of the Bravais lattice because more than one kind of atom of ion is present. For example, sodium chloride (Figure 4.24) consists of equal numbers ofsodium and chlorine ions placed at alternate [points ofa simple eubic atice, in such a way that each ion has six of the other kind Efions as its nearest neighbors"? This structure can be described as a face-centered Cubic Bravais lattice with a basis consisting ofa sodium ion at O and @ chlorine ion at the center of the conventional cubic cell a/2)(R + 9 + 3). Figure 424 ‘The sodium corde structure. One type of ton is repre- sented by black bal, te other type by white The black fd white ball form interpenetrating fc ates. “Table 45 ‘SOME COMPOUNDS WITHTHE SODIUM CHLORIDE STRUCTURE cwsiat aA) cwsia, aA) crvstar—_ (A) 40 OF Sot cs 50 513 Rb 658 case 581 550 Robe 68S Gre 64 60 Rol 134 ‘10 516 40 Gr cor SS 602 566 MF 492 Se 623 397 acl 555 Sie 647 6a er, | St BO 552 5.35 MgO 421 Bas 639 62 Mp «520 Bis 600 660 MgSe 545 BeTe 699 197 Go 48 ‘The Cesium Chloride Structure ‘Similarly, cesium chloride (Figure 425) consists of equal numbers of cesium and chlorine ions, placed at the points of a body-centered cubic latice so that each ion For camps ee Table 45 Je Important Examples of Crystal Structures and Latties with Bases 81 has eight of the other kind as its nearest neighbors" The translational symmetry of this structure is that ofthe simple cubic Bravais lattice, and itis described as a simple cubic lattice wth a basis consisting ofa cesium ionat the origin Oand a chlorine ion at the cube center (a2\& + § + 2) Figure 25 “The essium chloride strecture. One type of ion is repre: sented by black balls the other type by white. The Black and white alls form interpenetrating simple cubic lates. ‘Table 46 ‘SOME COMPOUNDS WITH THE CESIUM CHLORIDE STRUCTURE cust) CRYSTAL Ga 4n na cbr 42 Tee cl 45 ™ ‘The Zincblende Structure Zincblende has equal numbers of zinc and sulfur ions distributed ona diamond latice ‘0 that each has four of the opposite kind as nearest neighbors (Figure 4.18). This structure!” is an example ofa lattice with a basis, which must be so described both, ‘because ofthe geometrical positon of the ions and because two types of ions occur. ‘Table 47 ‘SOME COMPOUNDS WITH THE ZINCBLENDE STRUCTURE cust: a (A) CF 426 aa sat cube 560 cat 604 gl 647 Bes 485 ese S07 ete 534 MnS(ea) 560 Manse 582 Forexamplessce Table 6, © Forenamgh Tabled, 82 Chapter 4 Crystal Latics OTHER ASPECTS OF CRYSTAL LATTICES ‘This chapter has concentrated on the description of the translational symmetry of crystal lattices in real physical space. Two other aspects of periodic arrays will be dealt with in subsequent chapters: in Chapter $ we examine the consequences of translational symmetty not in real space, but in the so-called reciprocal (or ware tector) space, and in Chapter 7 we deseribe some features of the rotational symmetry of crystal lattices. PROBLEMS 1. nach ofthe following eases indicate whether the strcture is @ Brava atice It give three primitve vectre iit i not, desrbe ita a Bai atic with s small as possible a basis. (2) Base-cenerd cube (simple cubic with aditonal points in the centers of the horizontal foes ofthe eubie ce. (6). Side-centered cubic (simple cubic with atonal points inthe centers ofthe vertical {aces ofthe euic cll. (6) Edgecentered cubic (simple cube with sditional points atthe midpoints ofthe lines joining nearest neighbor) 2 What i the rove lattice formed by all points with Cartesian coordinates (n,m if (@), Then srecitherall even orall odd? (©) Thesum ofthe mis required to be even? 3. Show thatthe angle between any two ofthe lines (bond) joining a site ofthe darnend latice to it our nearest neighbors cos"? (1/3) = 19°28. 4. (@) Prove thatthe Wigner Seitz eal for any two-dimensional Bravais lattice is ether hexagon of a rectansle (6) ‘Show thatthe ratio of the lengths of the diagonals of each parallelogram face ofthe ‘WignerSec el fo the fxce-centred cubic lattice (Figure 4.16) is V2, (0) Show that every edge of the polyhedron bounding the WignerSeitz cell f the body= centered eb late (Figure 415) is /2 times the length of the conventional cubic cel (@)_ Prove that the hexagonal fis ofthe boc Wigner-Seitz ell are all regular hexagons (ot that the axis perpencicuiar to a hexagonal fae passing through its center has only threefold symmetry, 50 this symmetry alone i not enough) S. (a) Prove that the deal arti forthe hexagonal close-packed structure is /™3 = 1.633, (©) Sodium transforms from bee to hep at about 23K (the “martesii” tsformation, Assuming that the density remains ised though this transition, find the lttice constant @ of| the hexagonal phase, given that a = 423 A inthe eubie phase and thatthe e/a ratio is indstin- ‘auishable foe its ideal value. 6 The fce-centered cubits the most dense ad the simple cubic isthe last dense of the three cubic Braais latices. The diamond structure s less dense than any of these. One measure of| ‘thisistha the coordination numbers are: fe, 12; bee 85.6; diamond, 4. Another isthe flowing: Suppose identical eclid spheres are distributed through space in st way that their caters Problems 83 lie on the point of each ofthese four structures, snd spores on neighboring points just touch without overlapping (Such an arrangement of spheres is elle a close-packing serangemert) ‘Assuming thatthe spheres have unit density, show that he density of set of lose packed spheres fn each of the four strucues (the “packing Faction" is fee Vini6 = 074 bee: Yn = 0.68 se 7/6 = 032 diamond: /2j16 = 034 7. Let Nybe the number of mth nearest neighbors ofa given Bravaslatce pointe. in simple ‘cubic Bravais lattice Ny = 6, N = 12,et¢). Let r, be the distance tothe nth nearest neighbor ‘expressed as a multiple ofthe nearest reghbor distance (eg, in simple cubic Brava ltice r= Lyra = /2= 148, Make a table of Ne and 1 for = 1 on 6 for the fe, bee and Bravaielttios, 8. (a) Given Bravais tice, let ay bea vector joining particular pint Pto one of ts nearest. rcighbors. Let P be a lattice point not on the line through P in the direction of a that i 5 close to the line as any other Tatice point, alta join P to. Let P* bea lattice pint not fon the plane through P determined by a and, that sas lose to the plane as any other lice Point, and let my join P to P*. Prove that sy, #2. and ay area set of primitive vectors forthe Brava late, (8). Prove that a Brava atice canbe defined asa discrete st of vectors, not alin a pane. loved under ation and subtraction (as described on page 70) 5 The Reciprocal Lattice Definitions and Examples First Brillouin Zone Lattice Planes and Miller Indices 86 Chapter S The Reciprocal Late ‘The reciprocal latice plays @ fundamental role in most analytic studies of periodic structures, One isledto it from such diverse avenues as the theory ofcrystal diffraction, the abstract study of functions with the periodicity ofa Bravais atic, or the question ‘of what can be salvaged of the law of momentum conservation when the full rans- lational symmetry of fee space is reduced to that ofa periodic potential. n this brief chapter we shall deseribe some important elementary features ofthe reciprocal lattice from 2 geveral point of view not ted to any particular application DEFINITION OF RECIPROCAL LATTICE, Consider a set of points R constituting a Bravais lattice, and a plane wave, &*". For general k, such 2 plane wave will no, of course, have the periodicity of the Bravais lattice, bt for certain special choices of wave vector it will. The set of all wave vectors K that yield plane waves withthe periodicity of a given Bravais latice is known as its reciprocal lattice. Avalyticaly, K belongs to the reciprocal lattice of a Bravais lattice of points R, provided that the relation, = ey holds for any , and forall Rin the Bravais lattice. Factoring out e*, weean charac- terize the reciprocal lattice asthe set of wave vectors K satisfying Atel 62) forall Rin the Bravais lattice. ‘Note that a reciprocal lattice is defined with reference to a particular Bravais lattice. The Bravais lattice that determines a given reciprocal latice is often referred to as the direct latice, when viewed in relation to its reciprocal. Note algo that although one could define a set of vectors K satisfying (52) for an arbitrary set of vectors R, such a set of K is called a reciprocal lattice only ifthe set of vectors R is «2 Bravais latice.* ‘THE RECIPROCAL LATTICE IS A BRAVAIS LATTICE ‘That the reciprocal lattice is itself @ Bravais lattice follows most simply from the definition of a Bravais lattice given in footnote 7 of Chapter 4, along with the fact that if K, and K, satisty (5.2), so, obviously, will their sum and difference. It is worth considering a more clumsy proof ofthis fact, which provides an explicit algorithm for constructing the reciprocal latice. Leta, a3, and ay bea set of primitive vectors fr the direct lattice. Then the reciprocal lattice can be generated by the three primitive vectors bo a, bs ays (a; x ay)” oD axa “(a x a) 7 Yo parle in working with» ate with a tsi one vies the ipa ‘he undying Beavis atic, rte than a et of K stishing (32) for ve Braais nts andthe tsi points “The Reciprocal ofthe Reciprocal Late 87 To verify that (5:3) gives a set of primitive vectors for the reciprocal lattice, one first notes that the b, satisfy? bray = 2nd, (64) where 8, i the Kronecker delta symbol: ih 6s ‘Now any vector k can be written as a linear combination? of the by: K= Rib, + Koby + Kabs. (8.6) R= may + maz + Mss 67) where the n are integers. I follows from (5.4) that KR = 2nlkim + kama + kyr) 68) For e** to be unity for all R (Eq. (52)) K+ R must be 2 times an integer for any choices of the integers, This requires the coefficients k, to be integers. Thus the condition (52) that K be a reciprocal lattice vector is satisfied by just those vectors that are linear combinations (56) ofthe by with integral coeflcens. Thus (compare Eg (4.1) the reciprocal lace ia Bravaislatice and the b, canbe aken a primitive vectors THE RECIPROCAL OF THE RECIPROCAL LATTICE, Since the reciprocal lattice is itself a Bravais lattice, one can construct its reciprocal lattice. This turns out to be nothing but the original direct lattice. ‘One way to prove this is by constructing ¢,, €, and ¢s out ofthe by according to the same formula (5.3) by which the b, were constructed from the a, It then follows from simple vector identities (Problem 1) that e; 1,23, Asimpler proof follows from the observation that according to the basic definition (52, the reciprocal ofthe reciprocal latice isthe set of all vectors G satisfying het 69 {or all K in the reciprocal lattice. Since any direct latice vector R has this property {again by (52) all direct lattice vectors are in the lattice reciprocal to the reciprocal lattice. Furthermore, no other vectors can be, for a vector not inthe direct lattice has the form r= xa, + xaa2 + xsay with at least one nonintegral x. For that value off, e% = #4 1, and condition (55) is violated for the reciprocal lattice vector K=b, When ij Eg (54) fellows because the ers produc of wo vectors normal to bath Whe fli Beau ofthe vector int ayaa x as) ast xan (ay Xa 2» This ist eany thee vectors ntl in one plane. It is as 0 verify tht the bare et alia lave a ong a the a ate no 88 Chapter § The Reciprocal Lattice IMPORTANT EXAMPLES “The simple cubic Bravais lattice, with cubic primitive cell of side a, has as its reciprocal a simple eubie lattice with cubic primitive cell of side 2x/a. This can be seen, for example, from the construction (5.3), for if a ae, 6.10) then b eu “The face-centered cubic Bravais lattice with conventional cubic cel of side @ has ‘as its reciprocal a body-centered cubic lattice with conventional cubic cell of side ‘Gases This can be seen by applying the construction (5.3) to the fe primitive vectors (43) The result is natlgee on wattleesn Sheers 6m “This has precisely the form of the bec primitive vectors (44), provided that the side of the eubie cell is taken to be Sra. ‘The body-centered cube lattice with conventional cubic cell of side a hes as its reciprocal a face-centered cubic lttce with conventional cubic cell of sie 4n/a. This ‘Tanizpain be proved from the construction (53), but it also follows from the above secutt forthe reciprocal ofthe fc lattice, along with the theorem that the reciprocal ff the reciprocal is the original lattice. It's leftas an exercise forthe reader to verify (Problem 2) that the reciprocal t0 & simple hexagonal Bravais lattice with lattice constants cand o (Figure Sta) is another Figure. {at primitive vectors forthe simple hexagonal Bravais lace, (b) Primitive veters for Co ne recyrcel te that generated by the primitive vectors in (2) The cand c* ates AS furael The ov exes ave rotated by 30 with respect thea ans in the plane perp=n- ‘ilar to the cor axes, The reciprocal ltie i aso simple hexagonal Lattice Planes 89 simple hexagonal fatice with late constants 2c and n//3a (Figure 5.18). rotated through 30" sbout the axis wih respect tothe diet lattice * VOLUME OF THE RECIPROCAL LATTICE PRIMITIVE CELL fe isthe volume! ofa primitive cell in the direct lattice, then the primitive cell ofthe reciprocal lattice has a volume (2x}/ This is proved in Problem 1 FIRST BRILLOUIN ZONE The Wigner Seitz primitive cell (page 73) of the reciprocal lattice is known as the first Brillouin zone. As the name suggests. one also defines higher Brillouin zones, which ace primitive cells ofa different type that arise in the theory of electronic levels in a periodic potential. They are described in Chapter 9. Although the terms “Wigner Seitz cell” and “ist Brillouin zone” refer to identical ‘geometrical constructions, in practice the latter term is applied only to the k-space ‘el. In particular, when reference is made to the first Brillouin zone of a particular ‘space Bravaislatice (associated with a particular crystal structure), what is always ‘meant is the Wigner-Seitz cell ofthe associated reciprocal lattice. Thus, because the reciprocal of the bod)-centered cubic lattice i face-centered cubic, the first Brillouin zone of the bec lattice (Figure 52a) is just the fee Wigner-Seitz cell (Figure 4.16) Conversely, the first Brillouin zone ofthe fee lattice (Figure 5.2b)isjust the bce Wigner- Seitz cell Figure 4.15) Figue $2 < (2) The fist Brillouin 2006 for / the body-centered cue lati () The fist Brillouin 2008 for LATTICE PLANES ‘There isan intimate relation between vectors in the reciprocal lattice and planes of points in the direct latice. This relation is of some importance in understanding the fundamental role the reciprocal lattice plays in the theory of difraction, and will be applied to that problem in the next chapter. Here we shall describe the relation in general geometrical terms, + “Tae henaooel cee packed sratre not «Brava ice. and therefore he veprocal tice sin the ants of ip slide tat ofthe se Reape tice Ge fotnae 1). * "The pie cll lune independent af he de fel proved in Chapter & 90 Chapter 5 The Reciprocal Lattice Given a particular Bravais lattice, a lattice plane is defined to be any plane con taining atleast three noncollinear Bravais atice points. Because of the translational ‘symmetry ofthe Bravais lattice, any such plane will actually contain infinitely many lattice points, which form & two-dimensional Bravais lattice within the plane. Some lattice planes in a simple cubic Bravais Iatice are pictured in Figure 53. Figure $3 Somme latce planes (shade) in a simple cubic Bravais lattice: () and) sho twa ferent wy of representing he lattice as aly oF atice planes By a family of lace planes we mean a set of parallel, equally spaced lattice planes, ‘which together contain all the points of the three dimensional Bravais lattice. Any Iattice plane isa member of such a family. Evidently the resolution ofa Bravais atice into a family of lattice planes is far from unique (Figure 5.3). The reciprocal latice provides a very simple way to classify all possible families of lattice planes, whichis ‘embodied in the following theorem: For any family of lattice planes separated by a distance d, there are reciprocal lattice vectors perpendicular to the planes, the shortest of which have a length (of 2r/d. Conversely, for any reciprocal latice vector K, there isa family of lattice planes normal to K and separated by a distance d, where 2n/d isthe length of the shortest reciprocal lattice vector parallel to K. ‘The theorem is a straightforward consequence of (a) the definition (52) of rei rocal lattice vectors asthe wave vectors of plane waves that are unity at all Bravais lattice sites and (b) the fact that a plane wave has the same value at all points lying in family of planes that are perpendicular to its wave vector and separated by an integral number of wavelengths. To prove the first part ofthe theorem, given a family of lattice planes, let @ be a uit vector normal to the planes. That K = 2nd is a reciprocal lattice vector follows from the fact that the plane wave eis constant in planes perpendicular to K and ‘has the same value in planes separated by 2 = 2n/K = d, Since one of the lattice planes contains the Bravais lattice point r = 0, ¢** must be unity for any point rin any ofthe planes. Since the planes contain all Bravais lattice points, e®" = 1 for all, R, 50 that K is indeed a reciprocal lattice vector. Furthr-iore, K is the shortest Miler taices of Latice Planes 91 reciprocal lattice vector normal to the planes, for any wave vector shorter than K. will give a plane wave with wavelength greater than 2x/K = d. Such a plane wave Cannot have the same value on all planes in the family, and therefore cannot give 3 plane wave that is unity stall Bravais latice points. To prove the converse ofthe theorem, given a reciprocal lattice vector, let K be the shortest parallel reciprocal lattice vector. Consider the set of real space planes on which the plane wave e*has the value unity. These planes (one of which contains the point r = 0) are perpendicular to K and separated by a distance d = 2r/K. Since the Bravais lattice vectors R all satisfy e*'® = 1 for any reciprocal latice vector K, ‘they must all ie within these planes; Lc, the family of planes must contain within it a family of lattice planes. Furthermore the spacing between the lattice planes is also

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