Phonon - Wikipedia
Phonon - Wikipedia
Phonon - Wikipedia
Phonon
In physics, a phonon is a collective excitation in a periodic, elastic arrangement of atoms or molecules
in condensed matter, specifically in solids and some liquids. Often referred to as a quasiparticle,[1] it is
an excited state in the quantum mechanical quantization of the modes of vibrations for elastic structures
of interacting particles. Phonons can be thought of as quantized sound waves, similar to photons as
quantized light waves.[2]
The study of phonons is an important part of condensed matter physics. They play a major role in many
of the physical properties of condensed matter systems, such as thermal conductivity and electrical
conductivity, as well as play a fundamental role in models of neutron scattering and related effects.
The concept of phonons was introduced in 1932 by Soviet physicist Igor Tamm. The name phonon comes
from the Greek word φωνή (phonē), which translates to sound or voice, because long-wavelength
phonons give rise to sound. The name is analogous to the word photon.
Contents
Definition
Lattice dynamics
Lattice waves
One-dimensional lattice
Classical treatment
Quantum treatment
Three-dimensional lattice
Dispersion relation
Interpretation of phonons using second quantization techniques
Acoustic and optical phonons
Crystal momentum
Thermodynamics
Phonon tunneling
Operator formalism
Nonlinearity
Predicted properties
See also
References
External links
Definition
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A phonon is the quantum mechanical description of an elementary vibrational motion in which a lattice
of atoms or molecules uniformly oscillates at a single frequency.[3] In classical mechanics this designates
a normal mode of vibration. Normal modes are important because any arbitrary lattice vibration can be
considered to be a superposition of these elementary vibration modes (cf. Fourier analysis). While
normal modes are wave-like phenomena in classical mechanics, phonons have particle-like properties
too, in a way related to the wave–particle duality of quantum mechanics.
Lattice dynamics
The equations in this section do not use axioms of quantum mechanics but instead use relations for
which there exists a direct correspondence in classical mechanics.
For example: a rigid regular, crystalline (not amorphous) lattice is composed of N particles. These
particles may be atoms or molecules. N is a large number, say of the order of 1023, or on the order of the
Avogadro number for a typical sample of a solid. Since the lattice is rigid, the atoms must be exerting
forces on one another to keep each atom near its equilibrium position. These forces may be Van der
Waals forces, covalent bonds, electrostatic attractions, and others, all of which are ultimately due to the
electric force. Magnetic and gravitational forces are generally negligible. The forces between each pair of
atoms may be characterized by a potential energy function V that depends on the distance of separation
of the atoms. The potential energy of the entire lattice is the sum of all pairwise potential energies
multiplied by a factor of 1/2 to compensate for double counting:[4]
where ri is the position of the ith atom, and V is the potential energy between two atoms.
It is difficult to solve this many-body problem explicitly in either classical or quantum mechanics. In
order to simplify the task, two important approximations are usually imposed. First, the sum is only
performed over neighboring atoms. Although the electric forces in real solids extend to infinity, this
approximation is still valid because the fields produced by distant atoms are effectively screened.
Secondly, the potentials V are treated as harmonic potentials. This is permissible as long as the atoms
remain close to their equilibrium positions. Formally, this is accomplished by Taylor expanding V about
its equilibrium value to quadratic order, giving V proportional to the displacement x2 and the elastic
force simply proportional to x. The error in ignoring higher order terms remains small if x remains close
to the equilibrium position.
The resulting lattice may be visualized as a system of balls connected by springs. The following figure
shows a cubic lattice, which is a good model for many types of crystalline solid. Other lattices include a
linear chain, which is a very simple lattice which we will shortly use for modeling phonons. (For other
common lattices, see crystal structure.)
Here, ω is the natural frequency of the harmonic potentials, which are assumed to be the same since the
lattice is regular. Ri is the position coordinate of the ith atom, which we now measure from its
equilibrium position. The sum over nearest neighbors is denoted (nn).
Lattice waves
One-dimensional lattice
In order to simplify the analysis needed for a 3-dimensional lattice of atoms, it is convenient to model a
1-dimensional lattice or linear chain. This model is complex enough to display the salient features of
phonons.
Classical treatment
The forces between the atoms are assumed to be linear and nearest-neighbour, and they are represented
by an elastic spring. Each atom is assumed to be a point particle and the nucleus and electrons move in
step (adiabatic theorem):
n−1 n n+1 ← a →
···o++++++o++++++o++++++o++++++o++++++o++++++o++++++o++++++o++++++o···
→→ → →→→
un − 1 un un + 1
where n labels the nth atom out of a total of N, a is the distance between atoms when the chain is in
equilibrium, and un the displacement of the nth atom from its equilibrium position.
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Put
These are the equations for decoupled harmonic oscillators which have the solution
Each normal coordinate Qk represents an independent vibrational mode of the lattice with wavenumber
k, which is known as a normal mode.
The second equation, for ωk, is known as the dispersion relation between the angular frequency and the
wavenumber.
In the continuum limit, a→0, N→∞, with Na held fixed, un → φ(x), a scalar field, and . This
amounts to classical free scalar field theory, an assembly of independent oscillators.
Quantum treatment
A one-dimensional quantum mechanical harmonic chain consists of N identical atoms. This is the
simplest quantum mechanical model of a lattice that allows phonons to arise from it. The formalism for
this model is readily generalizable to two and three dimensions.
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In some contrast to the previous section, the positions of the masses are not denoted by ui, but, instead,
by x1, x2…, as measured from their equilibrium positions (i.e. xi = 0 if particle i is at its equilibrium
position.) In two or more dimensions, the xi are vector quantities. The Hamiltonian for this system is
where m is the mass of each atom (assuming it is equal for all), and xi and pi are the position and
momentum operators, respectively, for the ith atom and the sum is made over the nearest neighbors
(nn). However one expects that in a lattice there could also appear waves that behave like particles. It is
customary to deal with waves in Fourier space which uses normal modes of the wavevector as variables
instead coordinates of particles. The number of normal modes is same as the number of particles.
However, the Fourier space is very useful given the periodicity of the system.
A set of N "normal coordinates" Qk may be introduced, defined as the discrete Fourier transforms of the
xk and N "conjugate momenta" Πk defined as the Fourier transforms of the pk:
The quantity kn turns out to be the wavenumber of the phonon, i.e. 2π divided by the wavelength.
This choice retains the desired commutation relations in either real space or wavevector space
where
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The couplings between the position variables have been transformed away; if the Q and Π were
Hermitian (which they are not), the transformed Hamiltonian would describe N uncoupled harmonic
oscillators.
The form of the quantization depends on the choice of boundary conditions; for simplicity, periodic
boundary conditions are imposed, defining the (N + 1)th atom as equivalent to the first atom. Physically,
this corresponds to joining the chain at its ends. The resulting quantization is
The upper bound to n comes from the minimum wavelength, which is twice the lattice spacing a, as
discussed above.
The harmonic oscillator eigenvalues or energy levels for the mode ωk are:
An exact amount of energy ħω must be supplied to the harmonic oscillator lattice to push it to the next
energy level. In comparison to the photon case when the electromagnetic field is quantized, the quantum
of vibrational energy is called a phonon.
All quantum systems show wavelike and particlelike properties simultaneously. The particle-like
properties of the phonon are best understood using the methods of second quantization and operator
techniques described later.[7]
Three-dimensional lattice
The new indices s = 1, 2, 3 label the polarization of the phonons. In the one-dimensional model, the
atoms were restricted to moving along the line, so the phonons corresponded to longitudinal waves. In
three dimensions, vibration is not restricted to the direction of propagation, and can also occur in the
perpendicular planes, like transverse waves. This gives rise to the additional normal coordinates, which,
as the form of the Hamiltonian indicates, we may view as independent species of phonons.
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Dispersion relation
The connection between frequency and wavevector, ω = ω(k), is known as a dispersion relation. The plus
sign results in the so-called optical mode, and the minus sign to the acoustic mode. In the optical mode
two adjacent different atoms move against each other, while in the acoustic mode they move together.
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The speed of propagation of an acoustic phonon, which is also the speed of sound in the lattice, is given
∂ω
by the slope of the acoustic dispersion relation, ∂kk (see group velocity.) At low values of k (i.e. long
wavelengths), the dispersion relation is almost linear, and the speed of sound is approximately ωa,
independent of the phonon frequency. As a result, packets of phonons with different (but long)
wavelengths can propagate for large distances across the lattice without breaking apart. This is the
reason that sound propagates through solids without significant distortion. This behavior fails at large
values of k, i.e. short wavelengths, due to the microscopic details of the lattice.
For a crystal that has at least two atoms in its primitive cell, the dispersion relations exhibit two types of
phonons, namely, optical and acoustic modes corresponding to the upper blue and lower red curve in the
diagram, respectively. The vertical axis is the energy or frequency of phonon, while the horizontal axis is
the wavevector. The boundaries at − π and π are those of the first Brillouin zone.[9] A crystal with N ≥ 2
a a
different atoms in the primitive cell exhibits three acoustic modes: one longitudinal acoustic mode and
two transverse acoustic modes. The number of optical modes is 3N – 3. The lower figure shows the
dispersion relations for several phonon modes in GaAs as a function of wavevector k in the principal
directions of its Brillouin zone.[8]
Many phonon dispersion curves have been measured by inelastic neutron scattering.
The physics of sound in fluids differs from the physics of sound in solids, although both are density
waves: sound waves in fluids only have longitudinal components, whereas sound waves in solids have
longitudinal and transverse components. This is because fluids cannot support shear stresses (but see
viscoelastic fluids, which only apply to high frequencies).
The above-derived Hamiltonian may look like a classical Hamiltonian function, but if it is interpreted as
an operator, then it describes a quantum field theory of non-interacting bosons.[2] The second
quantization technique, similar to the ladder operator method used for quantum harmonic oscillators, is
a means of extracting energy eigenvalues without directly solving the differential equations. Given the
Hamiltonian, , as well as the conjugate position, , and conjugate momentum defined in the
quantum treatment section above, we can define creation and annihilation operators: [10]
and
The following commutators can be easily obtained by substituting in the canonical commutation
relation:
Using this, the operators bk † and bk can be inverted to redefine the conjugate position and momentum
as:
and
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Directly substituting these definitions for and into the wavevector space Hamiltonian, as it is
defined above, and simplifying then results in the Hamiltonian taking the form:[2]
This is known as the second quantization technique, also known as the occupation number formulation,
where nk = bk † bk is the occupation number. This can be seen to be a sum of N independent oscillator
Hamiltonians, each with a unique wave vector, and compatible with the methods used for the quantum
harmonic oscillator (note that nk is hermitian).[10] When a Hamiltonian can be written as a sum of
commuting sub-Hamiltonians, the energy eigenstates will be given by the products of eigenstates of each
of the separate sub-Hamiltonians. The corresponding energy spectrum is then given by the sum of the
individual eigenvalues of the sub-Hamiltonians.[10]
As with the quantum harmonic oscillator, one can show that bk† and bk respectively create and destroy a
single field excitation, a phonon, with an energy of ħωk.[10][2]
Three important properties of phonons may be deduced from this technique. First, phonons are bosons,
since any number of identical excitations can be created by repeated application of the creation operator
bk † . Second, each phonon is a "collective mode" caused by the motion of every atom in the lattice. This
may be seen from the fact that the creation and annihilation operators, defined here in momentum
space, contains sums over the position and momentum operators of every atom when written in position
space (See position and momentum space).[10] Finally, using the position–position correlation function,
it can be shown that phonons act as waves of lattice displacement.
This technique is readily generalized to three dimensions, where the Hamiltonian takes the form:[10][2]
Which can be interpreted as the sum of 3N independent oscillator Hamiltonians, one for each wave
vector and polarization.[10]
Acoustic phonons are coherent movements of atoms of the lattice out of their equilibrium positions. If
the displacement is in the direction of propagation, then in some areas the atoms will be closer, in others
farther apart, as in a sound wave in air (hence the name acoustic). Displacement perpendicular to the
propagation direction is comparable to waves on a string. If the wavelength of acoustic phonons goes to
infinity, this corresponds to a simple displacement of the whole crystal, and this costs zero deformation
energy. Acoustic phonons exhibit a linear relationship between frequency and phonon wave-vector for
long wavelengths. The frequencies of acoustic phonons tend to zero with longer wavelength.
Longitudinal and transverse acoustic phonons are often abbreviated as LA and TA phonons, respectively.
Optical phonons are out-of-phase movements of the atoms in the lattice, one atom moving to the left,
and its neighbor to the right. This occurs if the lattice basis consists of two or more atoms. They are
called optical because in ionic crystals, such as sodium chloride, fluctuations in displacement create an
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electrical polarization that couples to the electromagnetic field.[2] Hence, they can be excited by infrared
radiation, the electric field of the light will move every positive sodium ion in the direction of the field,
and every negative chloride ion in the other direction, causing the crystal to vibrate.
Optical phonons have a non-zero frequency at the Brillouin zone center and show no dispersion near
that long wavelength limit. This is because they correspond to a mode of vibration where positive and
negative ions at adjacent lattice sites swing against each other, creating a time-varying electrical dipole
moment. Optical phonons that interact in this way with light are called infrared active. Optical phonons
that are Raman active can also interact indirectly with light, through Raman scattering. Optical phonons
are often abbreviated as LO and TO phonons, for the longitudinal and transverse modes respectively; the
splitting between LO and TO frequencies is often described accurately by the Lyddane–Sachs–Teller
relation.
When measuring optical phonon energy experimentally, optical phonon frequencies are sometimes
given in spectroscopic wavenumber notation, where the symbol ω represents ordinary frequency (not
angular frequency), and is expressed in units of cm−1. The value is obtained by dividing the frequency by
the speed of light in vacuum. In other words, the wave-number in cm−1 units corresponds to the inverse
of the wavelength of a photon in vacuum, that has the same frequency as the measured phonon.[11]
Crystal momentum
By analogy to photons and matter waves, phonons have been
treated with wavevector k as though it has a momentum ħk,[12]
however, this is not strictly correct, because ħk is not actually a
physical momentum; it is called the crystal momentum or
pseudomomentum. This is because k is only determined up to k-vectors exceeding the first Brillouin
addition of constant vectors (the reciprocal lattice vectors and zone (red) do not carry any more
integer multiples thereof). For example, in the one-dimensional information than their counterparts
model, the normal coordinates Q and Π are defined so that (black) in the first Brillouin zone.
where
for any integer n. A phonon with wavenumber k is thus equivalent to an infinite family of phonons with
wavenumbers k ± 2π , k ± 4π , and so forth. Physically, the reciprocal lattice vectors act as additional
a a
chunks of momentum which the lattice can impart to the phonon. Bloch electrons obey a similar set of
restrictions.
It is usually convenient to consider phonon wavevectors k which have the smallest magnitude |k| in their
"family". The set of all such wavevectors defines the first Brillouin zone. Additional Brillouin zones may
be defined as copies of the first zone, shifted by some reciprocal lattice vector.
Thermodynamics
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where ωk,s is the frequency of the phonons (or photons) in the state, kB is the Boltzmann constant, and T
is the temperature.
Phonon tunneling
Phonons have been shown to exhibit Quantum tunneling behavior (or phonon tunneling) where, across
gaps up to a nanometer wide, heat can flow via phonons that "tunnel" between two materials.[15] This
type of heat transfer works between distances too large for conduction to occur but too small for
radiation to occur and therefore cannot be explained by classical heat transfer models.[15]
Operator formalism
The phonon Hamiltonian is given by
Here, in expressing the Hamiltonian in operator formalism, we have not taken into account the 21 ħωq
term as, given a continuum or infinite lattice, the 21 ħωq terms will add up yielding an infinite term.
Hence, it is "renormalized" by setting the factor of 21 ħωq to 0, arguing that the difference in energy is
what we measure and not the absolute value of it. Hence, the 21 ħωq factor is absent in the operator
formalized expression for the Hamiltonian.
The ground state, also called the "vacuum state", is the state composed of no phonons. Hence, the energy
of the ground state is 0. When a system is in the state |n1n2n3…⟩, we say there are nα phonons of type α,
where nα is the occupation number of the phonons. The energy of a single phonon of type α is given by
ħωq and the total energy of a general phonon system is given by n1ħω1 + n2ħω2 +…. As there are no cross
terms (e.g. n1ħω2), the phonons are said to be non-interacting. The action of the creation and
annihilation operators is given by:
and,
The creation operator, aα † creates a phonon of type α while aα annihilates one. Hence, they are
respectively the creation and annihilation operators for phonons. Analogous to the quantum harmonic
oscillator case, we can define particle number operator as
The number operator commutes with a string of products of the creation and annihilation operators if
and only if the number of creation operators is equal to number of annihilation operators.
As it can be shown that phonons are symmetric under exchange (i.e. |α,β⟩ = |β,α⟩), they are considered
bosons.[16]
Nonlinearity
As well as photons, phonons can interact via parametric down conversion[17] and form squeezed
coherent states.[18]
Predicted properties
Recent research has shown that phonons and rotons may have a non-negligible mass and be affected by
gravity just as standard particles are.[19] In particular, phonons are predicted to have a kind of negative
mass and negative gravity.[20] This can be explained by how phonons are known to travel faster in
denser materials. Because the part of a material pointing towards a gravitational source is closer to the
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object, it becomes denser on that end. From this, it is predicted that phonons would deflect away as it
detects the difference in densities, exhibiting the qualities of a negative gravitational field.[21] Although
the effect would be too small to measure, it is possible that future equipment could lead to successful
results.
Phonons have also been predicted to play a key role in superconductivity in materials and the prediction
of superconductive compounds.[22]
In 2019, researchers were able to isolate individual phonons without destroying them for the first
time.[23]
See also
Boson Relativistic heat conduction
Brillouin scattering Rigid unit modes
Fracton SASER
Linear elasticity Second sound
Mechanical wave Surface acoustic wave
Phonon scattering Surface phonon
Carrier scattering Thermal conductivity
Phononic crystal Vibration
Rayleigh wave
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13. "Non-metals: thermal phonons" (https://www.doitpoms.ac.uk/tlplib/thermal_electrical/nonmetal_therm
al.php#:~:text=When%20the%20lattice%20is%20heated,as%20a%20gas%20of%20phonons.).
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ps://arxiv.org/abs/1705.08914), Arxiv.org, Retrieved November 27, 2018
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g/abs/1807.08771) Retrieved November 11, 2018
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s/2018-08-phonons-mass-negative-gravity.html). Phys.org. Retrieved 13 August 2019.
22. Enamul Haque and M. Anwar Hossain. (2018). First-principles prediction of phonon-mediated
superconductivity in XBC (X= Mg, Ca, Sr, Ba) (https://arxiv.org/abs/1808.06700) Arviv.org, Retrieved
November 27, 2018
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5). Nature. July 1, 2019. Retrieved August 13, 2019.
External links
Quotations related to Phonon at Wikiquote
Explained: Phonons (http://web.mit.edu/newsoffice/2010/explained-phonons-0706.html), MIT News,
2010.
Optical and acoustic modes (https://web.archive.org/web/20080318142623/http://dept.kent.edu/proje
cts/ksuviz/leeviz/phonon/phonon.html)
Phonons in a One Dimensional Microfluidic Crystal [1] (http://www.nature.com/nphys/journal/v2/n11/a
bs/nphys432.html) and [2] (https://arxiv.org/abs/1008.1155) with movies in [3] (http://www.weizmann.
ac.il/materials/barziv/project_1.htm).
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