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Reciprocal lattice. Miller indices.

The structure of crystals can be studied using EM waves (X-rays) with wavelengths comparable with the lattice constants of a crystal. Let’s consider a plane wave ei(ωt+kr) with wave vector k in any direction that travels through a Bravais lattice with lattice constant R! We can select a set of those K vectors that yield plane waves with the periodicity of the lattice, i.e. for which eK·(r+R) = eK·r from which eK·R = 1 6.1 The reciprocal lattice. ∀K (6.2) ∀r (6.1)

The possible values of K can be considered as points of a ,,k-space” with axes kx , ky , kz , where they determine another Bravais lattice, the so called reciprocal lattice of the given Bravais lattice. The original Bravais lattice is called the direct lattice. That the set of K vectors is itself a Bravais lattice can be seen from (6.2) because the letters K and R may be interchanged in the formula. This also proves that the reciprocal lattice of the reciprocal lattice is the direct lattice. There exists an algebraic formula between the b1 , b2 , b3 primitive reciprocal lattice vectors and the three primitive direct lattice vectors a1 , a2 , a3 b1 = 2π a2 × a3 a1 · (a2 × a3 ) a3 × a1 b2 = 2π a1 · (a2 × a3 ) a1 × a2 b3 = 2π a1 · (a2 × a3 )

(6.3)

Easy to see that these vectors satisfy (6.2): bi · aj = 2πδij (6.4)

The fact the space of the reciprocal vectors is the same as space of the wave vectors is very important both for crystallography as well as for the theory of conductivity. Example: With (6.3) we can easily prove that the reciprocal lattice of an fcc lattice is a bcc lattice: Start with the following selection of primitive fcc lattice vectors:

22

2π . This means that the volume of a the primitive cell in a reciprocal lattice is (2π) where V is the V volume of the primitive cell of the original lattice. 3 23 . 14 to see that we. in fact got the primitive vectors of a bcc lattice. and k × i = j here we used that i Furthermore i × j = k. The only diﬀerence is that the length is now.6) with vectors on Fig. j × k = i Therefore a3 4 Now work with the numerators using the same formulas for i. j and k are perpendicular to each other.3). which is the volume of the primitive cell: a1 · (a2 × a3 ) = a a a (i + k) · (i + j) × (j + k) 2 2 2 a3 = (i + k) · ((i + j) × (j + k)) 8 a3 (i · (i × j) + i · (i × k) + i · (j × k) + k · (i × j) + +k · (i × k) + k · (j × k)) = 8 3 a (i · (j × k) + k · (i × j)) = 8 .Then the 3 primitive vectors are a (i + k) 2 a a2 = (i + j) 2 a a3 = (j + k) 2 a1 = (6. j and k: a1 · (a2 × a3 ) = a2 ×a3 = a2 a2 a2 (k−j+i)a3 ×a1 = (i−k+j)a1 ×a2 = (j−i+k) 4 4 4 Which gives us the reciprocal base vectors: 2π a2 ( (k − j + i) a 4 2π b2 = (i − k + j) a 2π b3 = (j − i + k) a b1 = (6.6) Compare (6.5) Determine ﬁrst the denominator in (6.

a2 . e2 and e3 stand for the unit vectors in the direction of the kx . Then the following notations are used: (hkl) .denotes all equivalent directions in the direct lattice There are two ways to calculate the Miller indices for a given crystal: • via a point in the reciprocal lattice • as the inverse intercepts along the lattice vectors in the direct lattice Select three lattice vectors (a1 . Method 1 The 3 integers h.denotes all planes which are equivalent in the crystal. in simple cubic crystals planes (100). 6. b3 ) in the reciprocal lattice. ghkl is a vector of k-space. as in ¯ for −3 3 unless they are larger than 9. their greatest common divisor should be 1.g. The 24 . but such indices are rare. a3 ) that deﬁne the unit cell. All such planes contain an inﬁnite number of lattice points. negative integers are written with a bar above the number. Miller index (100) represents a plane orthogonal to direction e1 . and index 001 represents a plane orthogonal to e3 . Brillouin zone The Wigner-Seitz cell of a reciprocal lattice is called the ﬁrst Brillouin zone. l determine a direction in the reciprocal lattice: ghkl = hb1 + kb2 + lb3 which is the direction the plane wave with the same periodicity as the lattice planes that lie perpendicular to this direction travels. index (010) represents a plane orthogonal to direction e2 . {hkl} . These determine the 3 primitive lattice vectors (b1 .(010). i.2 Miller indices Lattice planes are those imaginary planes in the crystal which contain at least 3 non co-linear points. k.Because the reciprocal lattice of a reciprocal lattice is the original (direct) lattice. The integers are usually written in lowest terms. E. Miller indices form a notation system in crystallography for planes and directions in crystal (Bravais) lattices. Notation: Let e1 . l be integers. we also proved that the reciprocal lattice of a bcc lattice is an fcc lattice. k.e.miller index of a family of parallel lattice planes perpendicular to the direction given by the reciprocal vector he1 + ke2 + le3 (the coordinates of the wave vector of a wave with the same periodicity as the selected lattice planes) By convention. ky and kz axes of the reciprocal lattice and let h.denotes a direction in the direct lattice {hkl} . b2 .(001) are equivalent and {100} means all and any of these [hkl ] .

a3 ) direct lattice vectors at the three points (a1 /h. a2 .7) |ghkl | 25 . x2 = . a2 /k. the Miller indices are proportional to the inverses of the intercepts of the plane. k 2π.requirement of lowest terms means that it is the shortest reciprocal lattice vector in the given direction. If one of the indices is zero. Let’s take a plane that intersects the primitive cell and denote the coordinates of the intersections of this plane with the three primitive vectors by x1 . K · a2 = 2 π k and K · a3 = 2 π l. It is clear from the above that the distance dhkl between adjacent lattice planes are given by 2π dhkl = (6. l That is. Method 2 The planes of constant phase of a plane wave traveling in the direction given by ghkl intersects the three (a1 . K · x1 · a 1 = K · x2 · a 2 = K · x3 · a 3 = A But K · a1 = 2πh. it means that the planes do not intersect that axis (the intercept is ”at inﬁnity”). x3 = 2π h 2π. a3 /l) or some multiple thereof. x2 and x3 ! From the equation above: Figure 25: Intersection of a lattice plane with primitive vectors. The planes of indices (hkl) are perpendicular to this vector. in the basis of the lattice vectors. and their distance is the length of ghkl . therefore x1 = A A A . Derivation The equation of the lattice planes is: K · r = A = const where r is any vector to a point in the plane.

Then the inverse intercepts in lattice vector units are: 1 1 1 . . Solution: (Where is the origin of the 3 lattice vectors in the cubes? 26 . 3 a2 and 2 a3 . Multiplying each fraction with 12 gives the three Miller indices: (346) Example: Draw all 9 lattice planes and determine the Miller indices in a simple cubic Bravais lattice. which is 12.Example: Determine the Miller indices for the plane on the ﬁgure! Solution: The intersections with the three axes are at 4 a1 . 4 3 2 To get integer numbers we have to calculate the lowest common denominator of this fraction.

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- Lattices
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- Miller Index
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- Lecture 7
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- Solid State Physics Lecture 1
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