Solid state physics part 1 Flashcards
What are solids called that are not crystalline and they are characterized by what? (not studying these)
Amorphous and an absence of long-range order
Where does the repulsion part of chemical bonding come from?
Pauli exclusion principle means that when the electron “clouds” of atoms start to overlap, they need to maintain orthogonality - this costs energy
What are the main 3 types of bonding in crystalline solids?
Ionic, covalent, and metallic
What is a covalent bond?
Electrons are shared between atoms to form electron pairs called shared pairs or bonding pairs.
What is an ionic bond?
It is the transfer of electrons between atoms (metal to a non-metal) to obtain a full valence shell for both atoms and occurs due to the electrostatic attraction between oppositely charged ions
Is it possible to have ‘clean’ ionic bonding, where one atom or molecule completely transfers an electron to another?
No, all ionic compound have some degree of covalent bonding
What is a metallic bond?
It is the sharing of free electrons among a structure of positively charged ions (cations)
Separation of variables gives radial and angular part, what are the angular parts called?
Spherical harmonics
What are the letters for the first 3 energy levels?
s, p and d
What is the angular quantum number for each energy level?
0 for s, 1 for p and 2 for d
If L is the angular quantum number of sub-shell, then what is the maximum electrons it can hold?
2(2L+1)
What is the maximum number of electrons each sublevel can hold?
s can hold 2 electrons, p can hold 6 electrons and d can hold 10 electrons
Since an electron can theoretically occupy all space, it is impossible to draw an orbital. All we can do is draw a shape that will include the electron most of the time, what is this shape called?
The 95% contour
What do s orbitals look like and how many types are there in any particular energy level?
They are spherically symmetric around the nucleus of the atom and only one type, and on higher levels you can have bigger ones like 2s, 3s, 4s etc (start at 1s)
What do p orbitals look like and how many types are there in any particular energy level?
There are 3 types that can occur after the first level (2p, 3p, 4p etc), they are called px, py and pz because they are at right angles to each other. They look like two spheres next to each other
How many types of d orbital are there in any particular energy level?
There are 5 types that can occur on the third level and later (3d, 4d, 5d etc), they are called dxy, dzx, dyz, dz^2 and dx^2-y^2.
What do d orbitals look like?
The dxy, dzx, dyz orbitals have 4 lobes and the letters say which plane they are in but they are on the diagonal, not along the axis. The dx^2-y^2 orbital has 4 lobes along the x and y axes, and the dz^2 orbital is only along the z axis.
What is the difference between a shell, subshell and an orbital?
A shell in an atom is a set of subshells of the same quantum number theory, n. Orbitals contain two electrons each and are made up of electrons with different spins that are all in the same energy level. Subshells are composed of electrons with the same angular momentum quantum number
What is a crystal lattice?
A set of points generated by multiples (m, n, o) of some primitive vectors (a1, a2, a3) in the form: R = ma1 + na2 + oa3
What is a lattice of these points called?
Bravais lattice
How many Bravais lattices are there with different symmetries (2D and 3D separate)?
5 in 2D and 14 in 3D
What is the primitive unit cell?
The volume of space which, when translated through all of the vectors of the Bravais lattice, fills space without overlapping or leaving any voids
How many lattice points does the primitive unit cell contain?
Just one
What are lattice points?
They represent the location of the atoms or ions. Lattice points that are shared by n cells are counted as 1/n of the lattice points contained in each of those cells
What is the Wigner-Seitz cell?
A type of primitive unit cell that is constructed by drawing the planes defined by the perpendicular bisector of lattice vectors and it surrounds one lattice point
What is a basis for a lattice?
It is what we actually place on each lattice site and can be a single atom, a few atoms or even a complex molecule
What is a simple cubic (sc) structure and what are the primitive vectors?
Looks like a cube and the primitive vectors are the x, y and z unit vectors that are multiplied by scalars
What is the simple cubic structure so rare among the elements?
Low packing efficiency, the packing fraction is small
What is the body-centred cubic (bcc) structure?
A cube with an atom in the middle of it
What type of structures are close-packed structures?
Face-centred cubic (fcc) and hexagonal closed packed (hcp)
What is the packing fraction or packing efficiency?
The fraction of the crystal or the unit cell actually occupied by the atoms
How do you calculate the packing fraction?
The number of particles in the unit cell multiplied by the volume of each particle divided by the volume occupied by the unit cell
What is the packing fraction of simple cubic (sc), body-centred cubic (bcc), face-centred cubic (fcc) and hexagonal closed packed (hcp)?
SC = 0.52, BCC = 0.68, FCC & HCP = 0.74
What does a face-centred cubic (fcc) structure look like?
A cube with another atom in the middle of each face on each side
Out of sc, bcc, fcc and hcp structures, which ones are Bravais lattices?
sc, bcc and fcc
Why is a hexagonal close-packed (hcp) structure not a Bravais lattice?
Two atoms are needed with each point
What is the most common way of measuring crystal structures?
X-ray diffraction
X-rays interact with the charge distribution in a solid but only in a weak way, what does this mean we can assume?
They only scatter once, we call this the kinematic approximation
If the source of x-rays and the detector are sufficiently far away from the sample being studied, what can we assume about the ingoing and outgoing waves?
We can treat them like plane waves
What is the Bragg condition for constructive interference between two rays that are reflected by successive planes?
An integer multiplied by the wavelength of the ways is equal to 2 multiplied by the distance between planes multiplied by the sin of the angle between the rays and the plane
What is a lattice plane?
It contains at least 3 non-colinear points of a given Bravais lattice
How do you find the Miller indices of a plane?
Find where the plane intercepts the crystallographic axes in lattice vector units, take the reciprocal value of the 3 numbers and reduce them to the smallest set of integers with the same ratio
How are Miller indices presented for a specific plane?
(hkl)
How do you express a set of planes that are related by symmetry of the crystal to each other?
{U,V,W} planes
What if we cross the axis at a negative number when calculating the Miller indices?
Put a little bar above the number
How are directions in the crystal labelled?
With square brackets eg []
A set of crystallographic directions which are symmetrically equivalent, how are these labelled?
With triangular brackets eg <>
What causes the scattering of x-rays?
Its electromagnetic field causes the electrons in the material to oscillate at the same frequency as that of the field and the electrons emit new x-rays that give rise to an interference pattern
For a given Bravais lattice, R, and its reciprocal lattice, G, what is the dot product G.R equal to?
2 pi multiplied by an integer
How are the reciprocal lattice vectors calculated?
2 pi multiplied by a fraction involving the primitive vectors
What is the dot product between one of the primitive vectors and one of the reciprocal lattice vectors equal to?
2 pi multiplied by the Kronecker delta
What plane do the Miller indices (hkl) define in relation to the reciprocal lattice vector hb1+kb2+Lb3?
A plane which is perpendicular to it
What is the Laue condition?
It is that constructive interference occurs when K (scattering vector) = G (reciprocal lattice vector set)
What is the integral equal to for an oscillating function over a whole number of wavelengths?
Zero
What is the reciprocal lattice of a bcc real space lattice with sides of length a?
FCC lattice with sides of length 4 pi over a
What is the intensity of the scattering proportional to when the Laue condition it satisfied at a particular scattering vector, G?
The absolute value of the particular complex Fourier coefficient of the charge density squared
What is the phase problem of x-ray diffraction?
We can only know the modulus and not the phase of the intensity through measurements (the intensity is the modulus of the complex Fourier coefficients of the charge density squared)
What is the denominator when using the primitive vectors to calculate the reciprocal lattice vectors?
It’s a triple product. The first primitive vector dot product with the cross product between the second and third primitive vectors
What does the Ewald construction allow you to visualise?
The Laue condition
Is the Ewald construction on real lattice points or on reciprocal lattice points?
Reciprocal lattice points
How do you draw the Ewald construction?
Draw the incoming wave vector, k, and draw a circle (or sphere in 3D) with the vector as the radius and wherever the circle intersect a reciprocal lattice point, the Laue condition is satisfied and there will be diffraction intensity in that direction
When the Laue condition is satisfied, what is G equal to?
k-k’. This is the incoming wave vector minus the outgoing wave vector
Why is the Laue condition fulfilled for two of the three direction components in the Bragg picture of specular reflection?
The wave vector parallel to the planes is not changed
How do you find the Bragg condition from the Laue condition?
Use the perpendicular component of the wave vectors and G
What are the complex Fourier coefficients of the charge density also called?
Structure factors
How are the structure factors expressed?
The sum over all atoms in the unit cell of the atomic form factor multiplied by e to the i times G dot r
What is the atomic form factor, f?
It describes the scattering power of the particular atom
What will the coefficients of the G vector be for the beam if it has been diffracted from a plane in the crystal with Miller indices (hkl)?
h, k and l, because the direction [hkl] is perpendicular to the plane (hkl)
What is the r vector in the structure factor formula?
The position vector of the atom within the cell
If the structure factor is zero, what does this mean?
There is destructive interference for this reflection
What is the Wigner-Seitz unit cell of reciprocal space?
The first Brillouin zone
What is the formula that is the Brillouin condition?
2k dotted with G is equal to G squared
Where does the k vector need to end to satisfy the Brillouin condition?
The Brillouin zone boundary
How do you make the unit cell of the Brillouin zone in reciprocal space?
The planes are the perpendicular bisectors of G vectors and the planes satisfy the diffraction condition
What do the Brillouin zone boundaries physically represent?
They are Bragg planes which reflect (diffract) waves with particular wave vectors so that they cause constructive interference