text:
# Classical-Field Theory of Electron Waves as a Polarized Radiation Probe of Magnetic Surfaces

## Copyright Notice

Copyright © 2002 D. C. Hatton and J. A. C. Bland. Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.1 published by the Free Software Foundation; with no Invariant Sections, with no Front-Cover Texts, and with no Back-Cover Texts. A copy of the license is included in the section entitled “GNU Free Documentation License” (section A.)

This document can be found at $`<`$http://www.bib.hatton.btinternet.co.uk/dan/Natural\_Sciences/Classical-Field\_Theory\_of\_Electron\_Waves\_as\_a\_Polarized\_Radiation\_Probe\_of\_Magnetic\_Surfaces/$`>`$, and in transparent form at $`<`$http://www.bib.hatton.btinternet.co.uk/dan/Natural\_Sciences/Classical-Field\_Theory\_of\_Electron\_Waves\_as\_a\_Polarized\_Radiation\_Probe\_of\_Magnetic\_Surfaces.tar.gz$`>`$.

## History

* 2002, April 10th: Version 13.10, amended from version 13.4, by D. C. Hatton, by virtue of having arXiv file generation use bbl instead of bib bibliography files, and include html, hthtml, copyright.programs, and latex2html-copyright, and typographical error corrected, released.
* 2002, April 9th: Version 13.4, amended from version 13.3, by D. C. Hatton, by virtue of having typographical error corrected, released.
* 2002, April 9th: Version 13.3, amended from version 12.2, by D. C. Hatton, by virtue of having details of appearance of this document as a conference talk added, some stylistic changes which happened on the fly, during the talk, included, marginal notes, describing some things that happened during the talk, added, conditionality of use of url of hturl sorted out, and Makefile set up to produce file for arXiv, released.
* 2002, April 4th: Version 12.2, amended, from version 11.6, by D. C. Hatton, by virtue of having some comments added to improve flow of talk, and availability of url package to restored, released.
* 2002, March 29th: Version 11.6, amended, from version 11.5, by D. C. Hatton, by virtue of (mostly) using hthtml’s hturl and htmailto commands instead of url’s url.
* 2002, March 28th: Version 11.5, amended, from version 11.4, by D. C. Hatton, by virtue of working around lack of urldef command in 2HTML.
* 2002, March 28th: Version 11.4, amended, from version 11.3, by D. C. Hatton, by virtue of having “Conclusions” slide added, “On the Diffraction of the Magnetic Electron” included in slide bibliography, clarity improved, concision improved, use of URL package made -only, and typographical errors corrected, released.
* 2002, March 27th: Version 11.3, amended, from version 10.3, by D. C. Hatton, by virtue of having construction of slides completed, clarity improved, typographical errors corrected, and use of URL package introduced, released.
* 2002, March 26th: Version 10.3, amended, from version 7.2, by D. C. Hatton, by virtue of having construction of slides begun, acknowledgements adjusted, reference to “A Bayesian Perspective on Recent Epistemological Developments” added, clarity improved, and typographical errors corrected, released.
* 2002, March 25th: Version 9.1, amended, from version 7.2, by D. C. Hatton, by virtue of having discussion of extension to multi-layers completed, philosophical commentary written, derivation of reflected polarization from bulk sample tidied up, and author file amended to work around further 2HTML bugs, released.
* 2002, March 22nd: Version 7.2, amended, from version 7.1, by D. C. Hatton, by virtue of having title, author and date placed after $`\backslash `$begin{document}, to work around 2HTML bug, released.
* 2002, March 21st: Version 7.1, amended, from version 5.2, by D. C. Hatton, by virtue of having derivation of reflected polarization from bulk sample completed, discussion of extension to multi-layers begun, Acknowledgements section added, author affiliations expanded and tidied up, Abstract hived off into separate file and formatted as section instead of as abstract environment, an arithmetical error corrected, and typographical errors corrected, released.
* 2002, March 20th: Version 5.2, written by D. C. Hatton and J. A. C. Bland, released.

## Endorsements

The “Acknowledgements” section, and sections 1, 2, 3, 4, 5, and 6, of this document, form a transcript of a talk, given in the “Novel Techniques in Magnetism” meeting of the CMD19CMMP 2002 conference, organized by the European Physical Society and the Institute of Physics. The “Abstract” is that which appeared in the abstracts book for this conference, and on the basis of which the talk was accepted for inclusion in the conference.

## Abstract

Recently, there has been a revival  of interest  in mechanisms for changing the spin polarization of an electron beam on transmission through, or reflection from, a magnetic surface. An understanding of these mechanisms would  allow the use of an electron beam as a polarized radiation probe for magnetic characterization, like light in MOKE and neutrons in PNR. Here, a mechanism is described which, unlike simultaneously occurring processes proposed elsewhere , polarizes an unpolarized incident beam without recourse to inelastic processes.

A magnetic field leads to a Zeeman term in an electron’s Hamiltonian, which depends on the angle $`\theta `$ between the electron’s spin vector and the magnetic flux. As a result, when an electron wave is incident on the surface of a bulk magnetic material (figure 1,) the wave-number of the transmitted wave depends on $`\theta `$. When the conditions of continuity of the wave-function, and of its first spatial derivative, at the surface, and conservation of particles, are applied, an electron reflection coefficient is obtained which also depends on $`\theta `$. Therefore, some polarizations are preferentially reflected, while others are preferentially transmitted. The amplitude reflection and transmission coefficients can readily be converted to intensity coefficients, and averaged over an incoherent superposition of electron waves of different $`\theta `$, e.g. an unpolarized incident beam. The reflected polarization is

$$P=\frac{2e\mu _BVB}{3e^2V^2+\mu _B^2B^2}\text{,}$$
(1)
which can take values

$$\frac{1}{\sqrt{3}}P\frac{1}{\sqrt{3}}\text{,}$$
(2)
depending on the balance between $`V`$ and $`B`$.

The analysis can be extended to multi-layers using the theory of Fabry-Perot etalons.

## Acknowledgements

Good morning. As you’ve just heard, I’m Dan Hatton, and I’m going to present a classical-field theory of electron waves as a polarized radiation probe of magnetic surfaces.

We’d like to thank the Engineering and Physical Sciences Research Council, in the UK, for paying for this work, and also Thanos Mitrelias, Klaus Peter Kopper, and Peter Bode, our present and past collaborators, in setting up the experiments for which we’re putting forward a theoretical interpretation.

## 1 Introduction

### 1.1 Polarized Neutron Reflection

Polarized neutron reflection, or PNR, is  an established experimental technique for the measurement of layer-dependent magnetization vector in magnetic multi-layers. A multi-layer structure is  modelled as a series of steps in nuclear potential and magnetic flux density. The amplitude reflection coefficient for neutron waves at each step is then calculated by applying the usual  boundary conditions to the spin-up and spin-down wave-functions at the step, given the change in wave-vector produced by the potential step. The change in wave-vector depends on the neutron’s spin direction because of the torque exerted upon the neutron magnetic moment, by the magnetic field. Therefore, the spin polarization of the reflected neutron beam, as a function of incident beam energy, provides an indicator of the depth-resolved magnetization profile of the sample.

### 1.2 Polarized Electron Reflection

Polarized electron reflection and diffraction are  also established experimental techniques, for the characterization of magnetic surfaces. The measurement is identical to PNR except for the substitution of electrons for neutrons, and the unavailability  of the Stern-Gerlach experiment, either for controlling the incident polarization, or for measuring the reflected polarization. The Stern-Gerlach experiment is  typically replaced by a Mott polarimeter , for measuring the reflected polarization. Electrons have significant advantages over neutrons for this purpose: an electron beam can be produced using a device roughly equivalent to a light-bulb filament, whereas a neutron beam is typically produced using a nuclear reactor. Also, the magnetic moment of the electron is nearly two thousand times that of the neutron.

Despite the long-standing use of polarized electron reflection as an experimental technique, as far as we’re aware, there has been no attempt to develop a theoretical model of the process, along the lines of that used for PNR, in order to interpret the results in terms of the depth profile of the magnetization in the sample. Our intention here is to produce an analysis of polarized electron reflection similar to that of PNR by Blundell and Bland . If you find the analysis interesting, a transcript of this talk can be found on the web at this address. The web version also includes more details of the derivations of equations, which are only sketched here. If you can stomach reading all that maths, we’d be grateful for any comments or suggestions. If you can’t stomach reading all that maths, I suggest you make yourself difficult to contact around October, so you don’t end up being one of the unfortunates who have to examine my thesis.

## 2 Amplitude Reflection Coefficient for an Electron Pure State, at a Single Step in Electric Potential and Magnetic Flux Density

The first step in the analysis of reflection is to build a potential-theory model of the sample, as a series of steps in electric potential and magnetic flux density (figure 1, figure 2.) Next, we need to discover the amplitude reflection coefficient, for a pure, coherent, electron wave, at a single step (figure 2.) The incident and transmitted electron waves are modelled as plane waves, with well-defined wave-vector components $`p`$ in the plane of the interface, and $`q_i`$ perpendicular to the interface. $`p`$ must be the same for all the waves, in order to satisfy the boundary condition of continuity of the wave-function at the interface. Strictly, the eigen-states of a Hamiltonian which includes a magnetic field are not plane waves; more about this later (section 5.) The amplitude reflection coefficient is  this:

$$r_{01}=\frac{q_0q_1}{q_0+q_1}\text{,}$$
(3)
or, for a general interface, this one:

$$r_{ij}=\frac{q_iq_j}{q_i+q_j}\text{.}$$
(4)
Next, we need to build an expression for the energy of the electrons. There will be kinetic energy terms, along with an electrostatic potential energy, and a term due to the torque, on the electron magnetic moment, in a magnetic field . The form used for this last term assumes a well-defined energy for all directions of the electron spin. Strictly, only certain spin directions are eigen-states of a Hamiltonian which includes a magnetic field; more about this later (section 5.) This leads to this expression

$$q_i=\left(\frac{2m_eE\mathrm{cos}^2I}{\mathrm{}^2}\right)^{1/2}(1+x_i)^{1/2}\text{,}$$
(5)
for the perpendicular wave-vector component, where $`I`$ represents an angle of incidence, and the potential energy terms are represented by these dimensionless numbers:

$$x_i=y_i+z_i\mathrm{cos}S_i\text{,}$$
(6)
$$y_i=\frac{eV_i}{E\mathrm{cos}^2I}\text{,}$$
(7)
$$z_i=\frac{e\mathrm{}B_i}{2m_eE\mathrm{cos}^2I}\text{;}$$
(8)
I have a big enough ego to call them the Hatton numbers, but I suspect I wouldn’t get away with it. $`S_i`$ is the angle between the electron spin direction and the magnetic flux density in region $`i`$, and $`E`$ is the total energy of the incident electrons, and therefore, by conservation of energy, of all the electrons.

We now use a binomial expansion  for the case where the potential energy terms are much smaller than the total electron energy, where the dimensionless numbers we’ve just devised are small. The magnetic term associated with the Weiss field in a ferromagnet is  a few tenths of an electron-volt, and the electrostatic contact potentials in the metals which we study will not be more than a few voltsmargin:   In the conference talk, I made an error, and had to correct myself, here. Only the second, corrected version appears in this document. , whereas, in our experimental set-up, the incident electron energies range from a few hundred to a few thousand electron volts, so this approximation seems reasonable. With this expansion, the amplitude reflection coefficient is this:

$$r_{ij}=\frac{1}{4}x_i\frac{1}{4}x_j\frac{1}{8}x_i^2\frac{1}{8}x_ix_j+\frac{1}{8}x_j^2+O(\{x_i,x_j\}^3)\text{.}$$
(9)
## 3 Reflection of an Unpolarized Beam from the Surface of a Bulk Magnetic Sample

An unpolarized incident electron beam is  an incoherent superposition of pure states representing all directions of the incident spin. The polarization of the reflected beam from any surface is, therefore, given by an average of the polarization over all polarization directions, weighted according to the intensity reflection coefficient for each polarization. This incoherent averaging process (section 7.2) gives this reflected polarization from a bulk surface (figure 1)

$`P`$ $`=`$ $`{\displaystyle \frac{2y_1z_1}{3y_1^2+z_1^2}}+O(\{y_1,z_1\})`$ (10)
$`=`$ $`{\displaystyle \frac{4e^2\mathrm{}m_eV_1B_1}{12e^2m_e^2V_1^2+e^2\mathrm{}^2B_1^2}}+O(\{y_1,z_1\})\text{.}`$
Both the term given explicitly, and the next term in the binomial expansion, are in the direction of the magnetic flux density in the bulk material.

The most salient qualitative feature of this polarization formula is that, at high incident electron energies, the reflected polarization is dominated by a non-zero term, which is independent of the incident electron energy, and controlled by the balance between the electrostatic potential and the magnetic flux density, in the sample. This polarization can be as large as $`\frac{1}{\sqrt{3}}`$ in either direction.

## 4 Multi-Layer Structures

We propose to extend this analysis to magnetic multi-layer structures, by using the theory of Fabry-Perot etalons, as is  already the practice in PNR. There are infinitely many possible paths for reflection from a multi-layer structure, indexed by how many times the electron wave “bounces” within each layer. In the diagram (figure 3,) we can see paths with no bounces, with one bounce, and with two bounces. For a given, pure incident wave, the reflected waves from the various paths are superposed coherently to build the reflected wave, each term in the coherent superposition including an amplitude factor due to the amplitude reflection or transmission coefficient at each interface which it has encounteredmargin:   In the conference talk, I made an error, and had to correct myself, here. Only the second, corrected version appears in this document. , and a phase factor due to the path length which it has traversed in the magnetic layers. This will result in a spin-dependent amplitude reflection coefficient for the whole multi-layer system, which will provide the weightings to go into the incoherent superposition over an unpolarized incident beam. This incoherent superposition, as for the bulk sample, will give the reflected polarization. We expect working through the maths for this to be trivial, but time-consuming.

## 5 Comments on This Analysis

I promised to comment on some assumptions in this analysis. Firstly, there’s the matter of modelling the electrons as a plane wave. This is equivalent to neglecting the deflection of the electrons by the Lorentz force, which means taking the limit of weak magnetic fields; something we’ve done in the binomial expansion anyway. The same convention of neglecting this deflection was adopted by Weber *et al.* , when they analysed the spin polarization of transmitted electron waves.

Secondly, there’s the issue of pretending that all electron spin directions are eigen-states of the Hamiltonian. In this we depart from the tradition of analysis of PNR, where matrices are  used to represent the Zeeman energy, and the reflection coefficient, without any need for this approximation. We also depart from the work of Weber *et al.*  on electron transmission: they regard the Larmor precession, which is a manifestation of the fact that not all spin directions are eigen-states of the Hamiltonian in a magnetic field, as crucial in determining the transmitted polarization. We intend to produce a more “first-principles” model in the near future, which will use the matrix representation of the reflection coefficients, and therefore capture the Larmor precession, and other spin-flip scattering effects. However, we don’t intend to devise this model as a replacement for the one presented here, but as a complement to it. What we’d like to do is subject both models, along with a third, completely classical, reflection model, to experimental data, and use the well-established  methods of Bayesian statistics, first to infer the parameters of magnetic flux density, electric potential, and layer thickness, for each model, then to judge the relative confidence which we have in each model.

One reason for not simply abandoning all but the most “first-principles” of the models is given by Anderson , who points out that any system, more complicated than a molecule of four atoms or so, is pretty well never in an eigen-state of its Hamiltonian, so the Schrödinger equation doesn’t describe the state of the system. This is because the tunnelling-like processes, which would otherwise collapse the system into an eigen-state of its Hamiltonian, are very slow for complicated systems: often very slow compared with the age of the universe, and certainly very slow compared with the rate of occurrence of measurement-like interactions with the outside world, which collapse the system into eigen-states of operators other than the Hamiltonian. Therefore, it can’t be guaranteed that the model which implements a Schrödinger equation with the most realistic Hamiltonian will always be the most useful in describing the real behaviour of the system.

I might be inclined to add to this a very different argument  for not always preferring the most first-principles model, but this isn’t the time or the place for my speculations on mathematical philosophy. Anyone who has a burning desire to hear them can find them via the reference on the slide.

Thirdly, it’s worth commenting on the effect on the polarization of transmitted waves, due to spin-dependent loss of electrons to inelastic processes, which was noted by Weber *et al.* . At first glance, our classical-field analysis appears to be entirely elastic. However, it is capable of assimilating the effect of these processes, which will appear as imaginary parts in the electric potential and magnetic flux density.

## 6 Conclusions

OK. What have we learnt?

* The spin polarization of the reflected electron beam from a bulk magnetic surface, in the model described, is this:

$$𝐏=\frac{4e^2\mathrm{}m_eV_1𝐁_\mathrm{𝟏}}{12e^2m_e^2V_1^2+e^2\mathrm{}^2B_1^2}+O(\{y_1,z_1\})\text{.}$$
(11)
* The extension of the model to multi-layer systems is likely to be a trivial, but time-consuming, mathematical task.
* Two other, similar models are planned, one of which differs from this by the use of a more “first-principles” treatment of the Zeeman energy, and the other by a fully classical treatment of the reflection process, and
* there is a strong case for retaining all three models, and using Bayesian statistics to compare them in the light of experimental data, rather than discarding all but the most “first-principles” model.

Thank you for listening. I’ll show the slides of references gradually, while I field some questionsmargin:   This actually failed to happen, except for the first four references: answering the questions kept me too busy to change over the slides. If you’re reading this document because you wanted to know about the references, you’re in luck. They’re here, and numbered in the same way as in the slides. .

## 7 Supplementary Mathematical Details

### 7.1 Amplitude Reflection Coefficient for an Electron Pure State, at a Single Step in Electric Potential and Magnetic Flux Density

The incident and transmitted electron waves are modelled (figure 2) as plane waves, allowing the well-defined wave-vector components $`p`$ in the plane of the interface, and $`q_i`$ perpendicular to the interface. $`p`$ must be the same for all the waves, in order to satisfy the boundary condition of continuity of the wave-function at the interface. The amplitude reflection coefficient is

$$r_{01}=\frac{q_0q_1}{q_0+q_1}\text{,}$$
(12)
or, for a general interface,

$$r_{ij}=\frac{q_iq_j}{q_i+q_j}\text{.}$$
(13)
Next, we need to build an expression for the energy of the electrons. There will be kinetic energy terms, which, in the non-relativistic limit, are

$$\frac{\mathrm{}^2p^2}{2m_e}\text{,}$$

and

$$\frac{\mathrm{}^2q_i^2}{2m_e}\text{,}$$

along with an electrostatic potential energy

$$eV_i\text{,}$$

and a term due to the torque, on the electron magnetic moment, in a magnetic field

$$\frac{e\mathrm{}B_i\mathrm{cos}S_i}{2m_e}\text{,}$$

where $`S_i`$ is the angle between the electron spin and the magnetic flux density. The form of this last term assumes a well-defined energy for all values of $`S_i`$. Strictly, only certain $`S_i`$ values are eigen-states of a Hamiltonian which includes a magnetic field; more about this later (section 5.) The total energy is

$$E=\frac{\mathrm{}^2p^2}{2m_e}+\frac{\mathrm{}^2q_i^2}{2m_e}eV_i+\frac{e\mathrm{}B_i\mathrm{cos}S_i}{2m_e}\text{,}$$
(14)
or, where $`p`$ is expressed as a fraction $`\mathrm{sin}I`$ of the total wave-number in the absence of any potential, $`I`$ being an angle of incidence like that in figure 1,

$$E=E\mathrm{sin}^2I+\frac{\mathrm{}^2q_i^2}{2m_e}eV_i+\frac{e\mathrm{}B_i\mathrm{cos}S_i}{2m_e}$$
(15)
$`q_i`$ $`=`$ $`\left({\displaystyle \frac{2m_eE\mathrm{cos}^2I}{\mathrm{}^2}}\right)^{1/2}\left(1+{\displaystyle \frac{eV_i}{E\mathrm{cos}^2I}}{\displaystyle \frac{e\mathrm{}B_i\mathrm{cos}S_i}{2m_eE\mathrm{cos}^2I}}\right)^{1/2}`$ (16)
$`=`$ $`\left({\displaystyle \frac{2m_eE\mathrm{cos}^2I}{\mathrm{}^2}}\right)^{1/2}(1+x_i)^{1/2}\text{,}`$
where $`x_i=y_i+z_i\mathrm{cos}S_i`$, $`y_i=\frac{eV_i}{E\mathrm{cos}^2I}`$, and $`z_i=\frac{e\mathrm{}B_i}{2m_eE\mathrm{cos}^2I}`$.

We now use a binomial expansion  for the case where the potential energy terms are much smaller than the total electron energy, where the dimensionless numbers we’ve just devised are small. The magnetic term associated with the Weiss field in a ferromagnet is  a few tenths of an electron-volt, and the electrostatic contact potentials in the metals which we study will not be more than a few volts, whereas, in our experimental set-up, the incident electron energies range from a few hundred to a few thousand electron volts, so this approximation seems reasonable.

$`q_i`$ $`=`$ $`\left({\displaystyle \frac{2m_eE\mathrm{cos}^2I}{\mathrm{}^2}}\right)^{1/2}\left(1+{\displaystyle \frac{1}{2}}x_i{\displaystyle \frac{1}{8}}x_i^2+O(x_i^3)\right)\text{.}`$ (17)
The amplitude reflection coefficient is, therefore,

$`r_{ij}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left({\displaystyle \frac{1}{2}}x_i{\displaystyle \frac{1}{2}}x_j+{\displaystyle \frac{1}{8}}x_j^2{\displaystyle \frac{1}{8}}x_i^2+O(\{x_i,x_j\}^3)\right)\left(1+{\displaystyle \frac{1}{4}}x_i+{\displaystyle \frac{1}{4}}x_j{\displaystyle \frac{1}{16}}x_i^2{\displaystyle \frac{1}{16}}x_j^2+O(\{x_i,x_j\}^3)\right)^1`$ (18)
$`=`$ $`{\displaystyle \frac{1}{2}}\left({\displaystyle \frac{1}{2}}x_i{\displaystyle \frac{1}{2}}x_j+{\displaystyle \frac{1}{8}}x_j^2{\displaystyle \frac{1}{8}}x_i^2+O(\{x_i,x_j\}^3)\right)\left(1{\displaystyle \frac{1}{4}}x_i{\displaystyle \frac{1}{4}}x_j+{\displaystyle \frac{1}{8}}x_i^2+{\displaystyle \frac{1}{8}}x_ix_j+{\displaystyle \frac{1}{8}}x_j^2+O(\{x_i,x_j\}^3)\right)`$
$`=`$ $`{\displaystyle \frac{1}{2}}\left({\displaystyle \frac{1}{2}}x_i{\displaystyle \frac{1}{2}}x_j{\displaystyle \frac{1}{4}}x_i^2{\displaystyle \frac{1}{4}}x_ix_j+{\displaystyle \frac{1}{4}}x_j^2+O(\{x_i,x_j\}^3)\right)`$
$`=`$ $`{\displaystyle \frac{1}{4}}x_i{\displaystyle \frac{1}{4}}x_j{\displaystyle \frac{1}{8}}x_i^2{\displaystyle \frac{1}{8}}x_ix_j+{\displaystyle \frac{1}{8}}x_j^2+O(\{x_i,x_j\}^3)\text{.}`$
### 7.2 Reflection of an Unpolarized Beam from the Surface of a Bulk Magnetic Sample

An unpolarized incident electron beam is  an incoherent superposition of pure states representing all directions of the incident spin. Each such direction can be represented by its spherical polar angle co-ordinates $`(\theta ,\varphi )`$. That is to say, the incident beam contains a flux of electrons

$$F_1\mathrm{d}\theta \mathrm{d}\varphi =A\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi $$
(19)
with polarization direction between $`\theta `$ and $`\theta +\mathrm{d}\theta `$, and between $`\varphi `$ and $`\varphi +\mathrm{d}\varphi `$. The flux of such electrons in the reflected beam will, therefore, be

$$F_2\mathrm{d}\theta \mathrm{d}\varphi =|r_{ij}|^2F_1\mathrm{d}\theta \mathrm{d}\varphi \text{.}$$
(20)
The reflection from the surface of a bulk sample is to be modelled as a single reflection, of amplitude reflection coefficient $`r_{01}`$, in a situation where $`V_0`$, $`B_0`$, and therefore $`x_0`$, are all zero. In this case,

$$r_{01}=\frac{1}{4}x_1+\frac{1}{8}x_1^2+O(x_1^3)\text{,}$$
(21)
and

$$|r_{01}|^2=\frac{1}{16}x_1^2\frac{1}{16}x_1^3+O(x_1^4)\text{,}$$
(22)
assuming that $`r_{01}`$ is real.

If the spherical polar representation $`(\theta _i,\varphi _i)`$ is used for the direction of the magnetic flux density in region $`i`$, then

$$\mathrm{cos}S_i=\mathrm{sin}\theta _i\mathrm{cos}\varphi _i\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _i\mathrm{sin}\varphi _i\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _i\mathrm{cos}\theta \text{.}$$
(23)
Therefore,

$$x_i=y_i+z_i(\mathrm{sin}\theta _i\mathrm{cos}\varphi _i\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _i\mathrm{sin}\varphi _i\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _i\mathrm{cos}\theta )\text{.}$$
(24)
The polarization of the pure state represented by $`(\theta ,\varphi )`$, in the Cartesian co-ordinate system associated with this spherical polar system, is

$$𝐏(\theta ,\varphi )=(\mathrm{sin}\theta \mathrm{cos}\varphi ,\mathrm{sin}\theta \mathrm{sin}\varphi ,\mathrm{cos}\theta )\text{,}$$
(25)
and the average polarization of the reflected beam is

$`𝐏`$ $`=`$ $`{\displaystyle \frac{_{\theta =0}^\pi _{\varphi =0}^{2\pi }𝐏(\theta ,\varphi )F_2d\theta d\varphi }{_{\theta =0}^\pi _{\varphi =0}^{2\pi }F_2d\theta d\varphi }}`$ (26)
$`=`$ $`{\displaystyle \frac{_{\theta =0}^\pi _{\varphi =0}^{2\pi }(\mathrm{sin}\theta \mathrm{cos}\varphi ,\mathrm{sin}\theta \mathrm{sin}\varphi ,\mathrm{cos}\theta )|r_{01}|^2F_1d\theta d\varphi }{_{\theta =0}^\pi _{\varphi =0}^{2\pi }|r_{01}|^2F_1d\theta d\varphi }}`$
$`=`$ $`{\displaystyle \frac{_{\theta =0}^\pi _{\varphi =0}^{2\pi }(\mathrm{sin}\theta \mathrm{cos}\varphi ,\mathrm{sin}\theta \mathrm{sin}\varphi ,\mathrm{cos}\theta )\left(\frac{1}{16}x_1^2\frac{1}{16}x_1^3+O(x_1^4)\right)\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi }{_{\theta =0}^\pi _{\varphi =0}^{2\pi }\left(\frac{1}{16}x_1^2\frac{1}{16}x_1^3+O(x_1^4)\right)\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi }}`$
$`=`$ $`{\displaystyle \frac{(I_2I_6,I_3I_7,I_4I_8)+O(\{y_1,z_1\}^4)}{I_1I_5+O(\{y_1,z_1\}^4)}}\text{.}`$
The crucial integrals are

$`I_1`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^2\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi `$ (27)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1+z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{cos}\theta ))^2\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^2\mathrm{sin}\theta `$
$`+2y_1z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{sin}\theta \mathrm{cos}\theta )`$
$`+z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{sin}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}\theta \mathrm{cos}^2\theta ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`4\pi y_1^2+{\displaystyle \frac{4\pi z_1^2}{3}}\text{,}`$
$`I_2`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^2\mathrm{sin}^2\theta \mathrm{cos}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$ (28)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1+z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{cos}\theta ))^2\mathrm{sin}^2\theta \mathrm{cos}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^2\mathrm{sin}^2\theta \mathrm{cos}\varphi `$
$`+2y_1z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{cos}\theta _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi )`$
$`+z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}^3\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{cos}^2\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{cos}\varphi ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle \frac{8\pi y_1z_1\mathrm{sin}\theta _1\mathrm{cos}\varphi _1}{3}}\text{,}`$
$`I_3`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^2\mathrm{sin}^2\theta \mathrm{sin}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$ (29)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1+z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{cos}\theta ))^2\mathrm{sin}^2\theta \mathrm{sin}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^2\mathrm{sin}^2\theta \mathrm{sin}\varphi `$
$`+2y_1z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}^2\varphi +\mathrm{cos}\theta _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi )`$
$`+z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^3\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle \frac{8\pi y_1z_1\mathrm{sin}\theta _1\mathrm{sin}\varphi _1}{3}}\text{,}`$
$`I_4`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^2\mathrm{sin}\theta \mathrm{cos}\theta \mathrm{d}\theta \mathrm{d}\varphi `$ (30)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1+z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{cos}\theta ))^2\mathrm{sin}\theta \mathrm{cos}\theta \mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^2\mathrm{sin}\theta \mathrm{cos}\theta `$
$`+2y_1z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{sin}\theta \mathrm{cos}^2\theta )`$
$`+z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}\theta \mathrm{cos}^3\theta ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle \frac{8\pi y_1z_1\mathrm{cos}\theta _1}{3}}\text{,}`$
$`I_5`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^3\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi `$ (31)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1+z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{cos}\theta ))^3\mathrm{sin}\theta \mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^3\mathrm{sin}\theta `$
$`+3y_1^2z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{sin}\theta \mathrm{cos}\theta )`$
$`+3y_1z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{sin}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}\theta \mathrm{cos}^2\theta )`$
$`+z_1^3(\mathrm{sin}^3\theta _1\mathrm{cos}^3\varphi _1\mathrm{sin}^4\theta \mathrm{cos}^3\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}\varphi _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi `$
$`+3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{cos}^2\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}^2\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+6\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{cos}\varphi `$
$`+\mathrm{sin}^3\theta _1\mathrm{sin}^3\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^3\varphi +3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi `$
$`+3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi +\mathrm{cos}^3\theta _1\mathrm{sin}\theta \mathrm{cos}^3\theta ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`4\pi y_1z_1^2\text{,}`$
$`I_6`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^3\mathrm{sin}^2\theta \mathrm{cos}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$ (32)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^3\mathrm{sin}^2\theta \mathrm{cos}\varphi `$
$`+3y_1^2z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{cos}\theta _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi )`$
$`+3y_1z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}^3\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{cos}^2\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{cos}\varphi )`$
$`+z_1^3(\mathrm{sin}^3\theta _1\mathrm{cos}^3\varphi _1\mathrm{sin}^5\theta \mathrm{cos}^4\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}\varphi _1\mathrm{cos}^2\varphi _1\mathrm{sin}^5\theta \mathrm{sin}\varphi \mathrm{cos}^3\varphi `$
$`+3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{cos}^3\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}^2\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^5\theta \mathrm{sin}^2\varphi \mathrm{cos}^2\varphi `$
$`+6\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi +3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{cos}^2\varphi `$
$`+\mathrm{sin}^3\theta _1\mathrm{sin}^3\varphi _1\mathrm{sin}^5\theta \mathrm{sin}^3\varphi \mathrm{cos}\varphi +3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{cos}^3\theta _1\mathrm{sin}^2\theta \mathrm{cos}^3\theta \mathrm{cos}\varphi ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`\left(4\pi y_1^2z_1+{\displaystyle \frac{4\pi z_1^3}{5}}\right)\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\text{,}`$
$`I_7`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^3\mathrm{sin}^2\theta \mathrm{sin}\varphi \mathrm{d}\theta \mathrm{d}\varphi `$ (33)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^3\mathrm{sin}^2\theta \mathrm{sin}\varphi `$
$`+3y_1^2z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{sin}^2\varphi +\mathrm{cos}\theta _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi )`$
$`+3y_1z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{sin}^3\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi )`$
$`+z_1^3(\mathrm{sin}^3\theta _1\mathrm{cos}^3\varphi _1\mathrm{sin}^5\theta \mathrm{sin}\varphi \mathrm{cos}^3\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}\varphi _1\mathrm{cos}^2\varphi _1\mathrm{sin}^5\theta \mathrm{sin}^2\varphi \mathrm{cos}^2\varphi `$
$`+3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}^2\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^5\theta \mathrm{sin}^3\varphi \mathrm{cos}\varphi `$
$`+6\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi +3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi \mathrm{cos}\varphi `$
$`+\mathrm{sin}^3\theta _1\mathrm{sin}^3\varphi _1\mathrm{sin}^5\theta \mathrm{sin}^4\varphi +3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}^3\varphi `$
$`+3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{sin}^2\varphi +\mathrm{cos}^3\theta _1\mathrm{sin}^2\theta \mathrm{cos}^3\theta \mathrm{sin}\varphi ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`\left(4\pi y_1^2z_1+{\displaystyle \frac{4\pi z_1^3}{5}}\right)\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\text{,}`$
and

$`I_8`$ $`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}x_1^3\mathrm{sin}\theta \mathrm{cos}\theta \mathrm{d}\theta \mathrm{d}\varphi `$ (34)
$`=`$ $`{\displaystyle _{\theta =0}^\pi }{\displaystyle _{\varphi =0}^{2\pi }}(y_1^3\mathrm{sin}\theta \mathrm{cos}\theta `$
$`+3y_1^2z_1(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{cos}\varphi +\mathrm{sin}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}\theta \mathrm{sin}\varphi +\mathrm{cos}\theta _1\mathrm{sin}\theta \mathrm{cos}^2\theta )`$
$`+3y_1z_1^2(\mathrm{sin}^2\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{cos}^2\varphi +2\mathrm{sin}^2\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{cos}\varphi +\mathrm{sin}^2\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi `$
$`+2\mathrm{sin}\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi +\mathrm{cos}^2\theta _1\mathrm{sin}\theta \mathrm{cos}^3\theta )`$
$`+z_1^3(\mathrm{sin}^3\theta _1\mathrm{cos}^3\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{cos}^3\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}\varphi _1\mathrm{cos}^2\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}\varphi \mathrm{cos}^2\varphi `$
$`+3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{cos}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{cos}^2\varphi +3\mathrm{sin}^3\theta _1\mathrm{sin}^2\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}^2\varphi \mathrm{cos}\varphi `$
$`+6\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}\varphi _1\mathrm{cos}\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{sin}\varphi \mathrm{cos}\varphi +3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{cos}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^3\theta \mathrm{cos}\varphi `$
$`+\mathrm{sin}^3\theta _1\mathrm{sin}^3\varphi _1\mathrm{sin}^4\theta \mathrm{cos}\theta \mathrm{sin}^3\varphi +3\mathrm{sin}^2\theta _1\mathrm{cos}\theta _1\mathrm{sin}^2\varphi _1\mathrm{sin}^3\theta \mathrm{cos}^2\theta \mathrm{sin}^2\varphi `$
$`+3\mathrm{sin}\theta _1\mathrm{cos}^2\theta _1\mathrm{sin}\varphi _1\mathrm{sin}^2\theta \mathrm{cos}^3\theta \mathrm{sin}\varphi +\mathrm{cos}^3\theta _1\mathrm{sin}\theta \mathrm{cos}^4\theta ))\mathrm{d}\theta \mathrm{d}\varphi `$
$`=`$ $`\left(4\pi y_1^2z_1+{\displaystyle \frac{4\pi z_1^3}{5}}\right)\mathrm{cos}\theta _1\text{.}`$
This gives a polarization

$`𝐏`$ $`=`$ $`{\displaystyle \frac{(I_2I_6,I_3I_7,I_4I_8)+O(\{y_1,z_1\}^4)}{I_1I_5+O(\{y_1,z_1\}^4)}}`$ (35)
$`=`$ $`{\displaystyle \frac{(10y_1z_115y_1^2z_13z_1^3)(\mathrm{sin}\theta _1\mathrm{cos}\varphi _1,\mathrm{sin}\theta _1\mathrm{sin}\varphi _1,\mathrm{cos}\theta _1)+O(\{y_1,z_1\}^4)}{15y_1^2+5z_1^215y_1z_1^2+O(\{y_1,z_1\}^4)}}`$
$`=`$ $`{\displaystyle \frac{(10y_1z_115y_1^2z_13z_1^3)\widehat{𝐁_\mathrm{𝟏}}+O(\{y_1,z_1\}^4)}{15y_1^2+5z_1^2}}\left(1{\displaystyle \frac{5y_1z_1^2}{3y_1^2+z_1^2}}+O(\{y_1,z_1\}^2)\right)^1`$
$`=`$ $`{\displaystyle \frac{2y_1z_1\widehat{𝐁_\mathrm{𝟏}}}{3y_1^2+z_1^2}}+{\displaystyle \frac{(36y_1^2z_1^345y_1^4z_13z_1^5)\widehat{𝐁_\mathrm{𝟏}}}{45y_1^4+30y_1^2z_1^2+5z_1^4}}+O(\{y_1,z_1\}^2)\text{,}`$
where $`\widehat{𝐁_\mathrm{𝟏}}`$ is a unit vector, in the direction of the magnetic flux density in region 1.

## Appendix A GNU Free Documentation License

Version 1.1, March 2000

Copyright © 2000 Free Software Foundation, Inc.
59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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# Conductivity of quantum-spin chains: A Quantum Monte Carlo approach

## I Introduction

The role of the spin excitations on the transport properties of quasi-one dimensional Mott-insulators has been the subject of extensive experimental research in the last few years. A recent 17O NMR investigation  of Sr2CuO3, extending an earlier 63Cu NMR study , measured a $`q=0`$ spin-diffusion coefficient (equivalent to diffusive magnetization transport) several orders of magnitude larger than the value for conventional diffusive systems. Thermal transport measurements in Sr2CuO3 and SrCuO2 indicate at the same time, quasi-ballistic transport with a mean-free path of several thousands  of $`\AA `$.

It is well known from structural considerations  and from studies of the magnetic excitation spectrum , that Sr2CuO3 and SrCuO2 can be accurately described by the XXZ chain

$`H^{(xxz)}={\displaystyle \underset{i}{}}\left[{\displaystyle \frac{J_{xx}}{2}}\left(S_i^+S_{i+1}^{}+S_i^{}S_{i+1}^+\right)+J_zS_i^zS_{i+1}^z\right].`$

Evidence for ballistic (or quasi-ballistic) magnetization transport have been found in recent exact diagonalization studies  of $`H^{(xxz)}`$ at high temperatures . A connection between integrability, conservation laws and ballistic transport has been proposed by Zotos and coworkers . If the current-current correlation does not decay to zero for long times, i.e when part of the current operator is conserved, i.e. when a certain (non-zero) projection of the (here magnetic) current operator commutes with the hamiltonian, the transport is ballistic even at finite temperatures. This seems to be the case, in general, for Bethe-Ansatz solvable models like $`H^{(xxz)}`$, although a formal proof for this connection is still outstanding.

At present it is unclear, whether there exist non-integrable models which do exhibit ballistic transport, none has been found so far. Real compounds like Sr2CuO3 and SrCuO2 correspond to $`H^{(xxz)}`$ anyhow only in first approximation. It is therefore important to examine whether general, non-integrable, quantum spin chains show ballistic or diffusive transport properties at finite temperatures. This question has been studied by Rosch and Andrei  within a short-time approximation (a memory-matrix approach, extending an earlier analysis by Giamarchi ) for Luttinger-liquids with higher-order Umklapp-scattering. They found only exponentially small deviations from ballistic transport away from commensurability. An alternative route to diffusive transport, the coupling spin-phonon coupling has been studied by Narozhny .

In his seminal paper  in 1960, W. Kohn proved that the existence of a the delta peak at zero frequency (the Drude peak) in the conductivity is the essential difference between ground states with localized and extended electronic states. A simple extension of this idea to the spin transport can be used to distinguish, without other explicit information about the excitation spectrum, a spin insulator, like spin-Peierls compounds, from a spin conductor like Sr2CuO3. Despite an on-going effort  devoted to this problem, the fundamental difference between models with ballistic and diffusive transport properties has shown up only recently in QMC-simulations . The purpose of this paper is to explain in detail how this important issue can be tackled numerically by QMC.

The organization of the paper is as follows. Section II contains the basic definitions and sets the notation that we will use along the paper. In Section III we deduce the connection between the spin current-current and density-density correlation functions emphasizing the role of boundary terms that occur in Matsubara formalism and in Section IV we discuss how to exploit that connection to compute the conductivity in imaginary frequency using Quantum Monte Carlo cluster algorithms in an efficient way. In Section V we describe a procedure to extract transport coefficients (Drude weight and the diffusion coefficient) from QMC-data in general 1D interacting systems either integrable or non-integrable. In Section VI we apply this method to the XXZ chain and we obtain the Drude weight at finite temperatures. We then discuss several phenomenology relations between transport and thermal coefficients in Section VII. Section VIII is devoted to the computation of diffusion constants, mean-free paths and life-times in a non-integrable spin chain. In Section IX we present our conclusions.

## II Spin conductivity

QMC-simulations yield in general correlations functions on the imaginary-time axis. We therefore consider the Kubo formula for spin conductivity in the Matsubara formalism.

The spin conductivity in one-dimensional spin chains can be defined as the response of the current to a homogeneous and time dependent twist $`\mathrm{\Phi }=_l\varphi _l`$ in the quantization axis.

$$H^{(xxz)}(\mathrm{\Phi })=\underset{l}{}\left[k_lcos(\varphi _l)+j_l^zsin(\varphi _l)+J_zS_l^zS_{l+1}^z\right]$$
(1)
where

$$k_l=\frac{J_{xx}}{2}\left(S_l^+S_{l+1}^{}+S_l^{}S_{l+1}^+\right)$$
(2)
and

$$j_l^z=\frac{J_{xx}}{2i}\left(S_l^+S_{l+1}^{}S_l^{}S_{l+1}^+\right)$$
(3)
Formally (1) is the hamiltonian of a XXZ chain in which the quantization axis of the local spin operators has been rotated by a site-dependent angle $`\varphi _l`$ along the z-axis. To obtain the expression of the Kubo formula for the spin conductivity we expand $`H^{(xxz)}(\mathrm{\Phi })`$ in a Taylor series:

$$H^{(xxz)}(\mathrm{\Phi })=H^{(xxz)}+\underset{l}{}j_l^z\varphi _l+\frac{k_l}{2}\varphi _l^2$$
(4)
and we obtain the total spin-density current by differentiating with respect to $`\varphi _l`$.

$$\frac{H^{(xxz)}(\mathrm{\Phi })}{\varphi _l}=(j_l^z)^T=j_l^z+k_l\varphi _l$$
(5)
The first term is the paramagnetic part of the current. If the z-component of the magnetization is conserved, it can also be deduced using the discretized continuity equation.

$$\frac{}{t}S_l^z(t)+\left(j_l^z(t)j_{l1}^z(t)\right)=0$$
(6)
where the second term is the discrete version of the divergence in one dimension. If we combine it with the equation of motion

$$\frac{}{t}S_l^z(t)=i[H,S_l^z]$$
(7)
we obtain the expression (3). The second term in Eq. (5), proportional to the magnetic flux is called the diamagnetic current. The expectation value of the total current is

$$j^T(q,\omega _n=(K+\mathrm{\Lambda }(q,\omega _n))\varphi _l,$$
(8)
where $`K=_lk_l`$ is the expectation value of the kinetic energy per site and $`\mathrm{\Lambda }`$ is the current-current correlation as a function of the Matsubara frequency,

$$\mathrm{\Lambda }(q,\omega _n)=\frac{1}{L}_0^\beta e^{i\omega _n\tau }j^z(q,\tau )j^z(q,0)𝑑\tau .$$
(9)
The response to the time-integrated twist is then obtained from (8) and the dynamical conductivity takes the usual form

$$\sigma (q,\omega _n)=\frac{K\mathrm{\Lambda }(q,\omega _n)}{\omega _n}\frac{D(q,\omega _n)}{\omega _n}.$$
(10)
Eq. (10) leads via analytical continuation $`i\omega _n\omega +i\delta `$ and $`\delta 0`$, using $`\sigma (\omega _n)=lim_{q0}\sigma (q,\omega _n)`$, to the usual representation of the dynamical conductivity

$$\sigma (\omega )=\pi D(T)\delta (\omega )+\sigma _{reg}(\omega ,T),$$
(11)
where $`D(T)`$ is the Drude weight that can be computed via $`D(T)=lim_{\omega _{n0}}lim_{q0}D(q,\omega _n)`$:

$$D(T)=K\mathrm{\Lambda }(q0,\omega _n0).$$
(12)
It can be proved  that this limit is consistent with the definition introduced by W. Kohn  at $`T=0`$,

$$D=L\left(\frac{d^2E}{d^2\mathrm{\Phi }}\right)_{\mathrm{\Phi }=0},$$
(13)
where $`E`$ is the ground state energy and $`\mathrm{\Phi }`$ the total external flux. Recently $`D`$ has been extended by Zotos, Naef and Prevlosek  to finite $`T`$

$$D(T)=L\underset{\alpha }{}\frac{\mathrm{exp}(\beta E_\alpha )}{Z}\left(\frac{d^2E_\alpha }{d^2\mathrm{\Phi }}\right)_{\mathrm{\Phi }=0}$$
(14)
It is important to note that the limits $`lim_{q0}`$ and $`lim_{\omega 0}`$ do not commute. When the limits are taken in the opposite order one obtains the conventional spin stiffness which represents the response to a static twist.

$$\rho _s=\underset{q0}{lim}\underset{\omega _n0}{lim}D(q,\omega _n)$$
(15)
A non-zero value of the Drude weight implies that the total magnetic-current does not decay to zero when $`t\mathrm{}`$ ( i.e. the transport is ballistic). The most simple example to illustrate this situation is the XX chain. In that case $`[H_{XX},j^z(q)]=0`$. Taking the spectral representation of $`\mathrm{\Lambda }(q,\omega _n)`$ for $`\omega _n>0`$ we have

$$\mathrm{\Lambda }(q,\omega _n)=\frac{1}{ZL}\underset{m,n}{\overset{E_mE_n}{}}\frac{e^{\beta E_m}|m|j^z(q)|n|^2}{i\omega _n(E_mE_n)}$$
(16)
Note that degenerated states are explicitly excluded from the sum and therefore $`|m|j^z(q)|n|=0`$ and the conductivity reduces to $`\sigma =\pi K\delta (\omega )`$ that saturates the f-sum rule. Interactions spoil the commutation of spin-current and Hamiltonian but, if the Umklapp part of the interaction is irrelevant and the system remain gapless, the Drude weight remains finite and the current-current correlation functions can reduce the Drude peak from the kinetic energy. This situation is indeed realized in the gapless regime of the XXZ chain but the integrable nature of the interaction in this case plays, as we will see, a definitive role. The regular part of the conductivity is in any case ( integrable or non-integrable systems) enhanced to fulfill the f-sum rule.

## III Relation between correlation functions at $`T0`$

Now we will derive a connection in between the current-current correlation function $`D(q,\omega _n)`$ and the dynamical susceptibility $`S(q,\omega _n)`$; In the next Section we will explain how to exploit this connection in QMC calculations. The spin-spin correlation function is defined by

$$S(q,\omega _n)=\frac{1}{L}_0^\beta e^{i\omega _n\tau }S_q^z(\tau )S_q^z(0).$$
(17)
In Fourier space, the continuity equation (6) takes the form

$$\frac{d}{d\tau }S_q^z(\tau )=[H,S_q^z]=i\left(1e^{iq}\right)j_q^z.$$
(18)
We integrate the right-hand side of Eq. (17) with respect to $`\tau `$ twice, use (18) and obtain

$$S(q,\omega _n)=\frac{1}{\omega _n^2}[[H,S_q^z],S_q^z]\frac{4\mathrm{sin}^2(q/2)}{\omega _n^2}\mathrm{\Lambda }(q,\omega _n),$$
(19)
where we have used the definition (9). The double commutator in the right hand side of Eq. (19) is the boundary term of the partial integration and is evaluated to

$$[[H,S_q^z],S_q^z]=4\mathrm{sin}^2(q/2)K$$
(20)
Recalling the definition of $`D(q,\omega _n)`$ we arrive to

$$D(q,\omega _n)=\frac{\omega _n^2}{4\mathrm{sin}^2(q/2)}S(q,\omega _n).$$
(21)
Note, that the double commutator in (19) occurs for the Matsubara correlation functions and does not occur for a related real-frequency correlation function .

## IV QMC evaluation of the conductivity

In this Section we will discuss the usefulness of Eq. (21) in the context of QMC-simulation, comparing two different possibilities to compute the conductivity using quantum cluster algorithms.

Cluster algorithms for QMC-simulations allow for global updates of the configuration by flipping simultaneously spin-clusters whose typical sizes are of the order of the correlation length of the system. The loop algorithm we used in the present study gives an efficient prescription to construct clusters. The resulting autocorrelation time is in general of the order of one Monte Carlo step (see  for an excellent review).

The current-current correlation function in real space and imaginary time takes the form

$$\mathrm{\Lambda }(l,\tau )=\frac{1}{LN_T}\underset{l^{},\tau ^{}}{}j_{l+l^{}}^z(\tau ^{}+\tau )j_l^{}^z(\tau ^{})$$
(22)
where $`N_T`$ is the number of Trotter slices. The contributions to $`\mathrm{\Lambda }(l,\tau )`$ are non-diagonal four-site operators, typically $`(J_{xx}/4)S_{l_1}^+(\tau _1)S_{l_1+1}^{}(\tau _1)S_{l_2}^{}(\tau _2)S_{l_2+1}^+(\tau _2)`$. In principle non-diagonal operators can be computed using the loop algorithm. When these non-diagonal operators are two-point-like only one-loop terms contribute to the correlation function. In that case it is possible to design efficient improved estimators, meaning that a given magnitude is evaluated not only in one configuration but in all configurations related by loop flippings. The evaluation of a four-point correlation function is more involved . In that case there are two-loop terms and one-loop terms which contribute in different ways depending on the specific shape of the loop, see Fig. 1 for an illustration. As a consequence the improved estimators are much less efficient. The dynamical susceptibility in $`S(q,\omega _n)`$ is, on the other hand, a two-point diagonal operator that can be evaluated efficiently using improved estimators and it is related to the conductivity using the Kubo formula (10) and the relation (21).

In particular one can compute within each loop $`\alpha `$ the magnitude:

$$W(q,\omega _n,\alpha )=\frac{\beta }{N_T}\underset{(x,\tau )\alpha }{}S_l^z(\tau )e^{i(ql+\omega _n\tau )}.$$
(23)
The dynamical structure factor is then

$$S(q,\omega _n)\underset{\alpha }{}W(q,\omega _n,\alpha )W(q,\omega _n,\alpha ),$$
(24)
where $`\alpha `$ runs over all loops constructed. In particular we want to emphasize the importance of relation (21), because only using it we obtained the high-quality data (large set of uncorrelated measurements with small statistical error bars) that is necessary in order to extract DC-transport coefficients.

A second technical important issue is the relation between the conductivities in real and imaginary axis. As has been discussed by Kirchner, Evertz and Hanke the limit $`\omega 0`$ of the conductivity can be also approached from the imaginary frequency axis . Taking the analytical continuation to the real frequencies $`i\omega _n\omega +i\delta `$ in the spectral representation of $`\mathrm{\Lambda }(q,\omega _n)`$ (Eq. 16) we note that $`\mathrm{\Lambda }(q,\omega +i\delta )`$ is analytic in the upper half of the complex $`\omega `$-plane. Zero-frequency properties like the Drude weight or the diffusion constant can be reliably extracted by the extrapolation along the imaginary axis at low temperatures, when many Matsubara frequencies $`\omega _n=2\pi Tn`$ are available close to $`\omega =0`$ for the extrapolation. This is the case, however, only at low temperatures and will therefore present results only for $`TJ_{xx}`$.

Finally we mention a few numerical details. We used the discrete imaginary-time version of the Loop Algorithm with a Trotter decomposition of typically $`N_T=8002000`$ and on the average $`6\times 10^6`$ full MC-updates in the grand-canonical ensemble. Test-runs within a canonical ensemble were also performed to exclude any influence of the ensemble in the transport properties. The error bars (either the statistical ones or those derived from the fitting) are of the order of the symbol size in all the figures presented.

## V Data-Analysis

At low temperatures and frequencies, the scaling of $`D(q,\omega _n)`$ can be obtained simply invoking the conformal symmetry of the model emerging in the gapless regime $`J_z<J_{xx}`$. $`S(q,\omega _n)`$ at small q takes then form

$$S(q,\omega _n)=\frac{D_1(T)q^2}{(cq)^2+\omega _n^2}.$$
(25)
Note that, unlike near $`q=\pi `$, the dynamical susceptibility about $`q=0`$ do not show power laws. The XXZ-model maps to an interacting 1D spinless fermionic system at half filling. For the noninteracting case (the XX chain) we can compute exactly $`D_1(q,\omega _n)`$ and we obtain $`D_1(0)=J_{xx}/\pi `$, and $`lim_{q0}J_{xx}\mathrm{sin}(q)=J_{xx}qcq`$.

Expression (25) and Eq. (21) suggest the form

$$D(q,\omega _n)=\frac{D_1(T)\omega _n^2}{\mathrm{\Delta }^2(q)+\omega _n^2}.$$
(26)
Alternatively, Eq. (26) can be viewed as the first term of the exact representation for $`D(q,\omega _n)`$ containing an infinite-number of terms :

$$D(q,\omega _n)=\underset{j=1}{\overset{2}{}}\frac{D_j(q)\omega _n^2}{\mathrm{\Delta }_j^2(q)+2\gamma _j(q)\omega _n+\omega _n^2}.$$
(27)
The choice of this fitting function is essential to distinguish the transport properties of ballistic and diffusive systems, indeed it allows the correct computation of the Drude weight and the diffusion coefficient. We discuss now in detail the properties of (27):

i.)  $`D(q,\omega _n)`$ is analytic in the upper complex-plane for $`\gamma _j(q)0`$.

ii.)  For the zero-$`q`$ gaps $`\mathrm{\Delta }_i(0)=lim_{q0}\mathrm{\Delta }_i(q)`$ we find to possibilities: (a) $`\mathrm{\Delta }_1(0)=0`$ and $`\mathrm{\Delta }_2(0)>0`$, i.e. Eq. (27) describes a gapless phase. (b) $`\mathrm{\Delta }_1(0)>0`$ and $`\mathrm{\Delta }_2(0)>\mathrm{\Delta }_1(0)`$ and i.e. Eq. (27) describes a gaped phase. In the first case, (27) reproduces the correct $`\omega `$ and $`q`$ dependence for the scaling form of a the Luttinger liquid (26). The first term in Eq. (27) dominates the low-frequency behavior in both cases and we have set generally $`\gamma _20`$ in order to keep the number of parameters to a minimum.

iii.)  At high frequencies

$$\underset{\omega _n\mathrm{}}{lim}D(0,\omega _n)=KD_1(0)+D_2(0)$$
(28)
and a finite $`D_2(0)`$ results in a reduction of the Drude weight $`D(T)`$ with respect to the kinetic energy, see Eq. (12). A finite $`D_2(0)`$ measures therefore the amount of decay experienced by the total current due to the interactions. We note also that the Ansatz Eq. (27) for $`D(q,\omega _n)`$, together with Eq. (28), is consistent with the f-sum-rule

$$\frac{1}{\pi }_0^{\mathrm{}}\text{Re}\sigma (\omega )𝑑\omega =K$$
(29)
for the optical conductivity.

iv.)  In the gapless regime $`D(q,\omega _n)`$ can describe a normal conductor with finite DC-conductivity. The optical conductivity (10) takes for small frequencies the Drude form.

$$\text{Re}\sigma (\omega )=\frac{2D_1(0)\gamma _1(0)}{\omega ^2+4\gamma _1^2(0)}\frac{\sigma _0}{1+(\omega \tau )^2},$$
(30)
where we introduced the DC-conductivity

$$\sigma _0=D_1(0)/(2\gamma _1(0))$$
(31)
and the quasi-particle lifetime

$$\tau =(2\gamma _1(0))^1.$$
(32)
For $`\tau \mathrm{}`$ Eq. (30) reduces to $`\text{Re}\sigma (\omega )=\pi D_1(0)\delta (\omega )`$. Even more, if we consider now the q-dependence for $`1/\omega \tau `$, the optical conductivity takes (for small $`cq/\gamma _1(0)`$) the diffusion form

$$\sigma (q,\omega )=\frac{\sigma _0\omega }{\omega +iD_sq^2},D_s=\frac{c^2}{2\gamma _1(0)}c^2\tau .$$
(33)
$`D_s`$ is the spin-diffusion constant. Eq. (33) is consistent with $`D_s=c\lambda _s`$, where $`\lambda _s=c\tau `$ is the mean free length.

v.)  The uniform spin stiffness $`\rho _s=lim_{q0}lim_{\omega _n0}D(q,\omega _n)`$ is always zero, as expected for a quantum-critical antiferromagnetic chain.

vi.)  The quality of the fit to $`D(q,\omega _n)`$ by Eq. (27) is, in general, excellent, as illustrated in Fig. 2 for $`J_z=0.5J_{xx}`$ and $`J_z=1.5J_{xx}`$. Note that the $`q0`$ limiting curve for $`D(q,\omega _n)`$ is singular in the gapless phase ($`J_z=0.5J_{xx}`$), but well defined in the gaped phase (($`J_z=1.5J_{xx}`$).

## VI Ballistic transport

In this Section we will apply the procedure described in Section IV to the XXZ chain. We will compare with exact known results and study the controversial finite temperature behavior of $`\sigma (\omega =0)`$ for this model.

In Fig. 3 we show the values for $`D_1(q)`$ and $`\mathrm{\Delta }_1(q)`$ and $`\gamma _1(q)`$ for $`J_z/J_{xx}=0.5,1.0`$ and $`1.5`$. These are the values used in Fig. 2 for fitting $`D(q,\omega _n)`$. We have included (no fit) in Fig. 3, for the gapless regime $`J_zJ_{xx}`$, the Bethe-Ansatz result $`lim_{q0}\mathrm{\Delta }_1(q)=c(J_z)q`$ for the magnon dispersion, where $`c(J_z)`$ is the velocity

$$c(J_z)=\frac{\pi }{2}\frac{\sqrt{J_{xx}^2J_z^2}}{\text{arcos}(J_z/J_{xx})}=\frac{\pi }{2}\frac{\mathrm{sin}(\theta )}{\theta }$$
(34)
of the des Cloiseaux-Pearson spectrum , with $`J_z=\mathrm{cos}(\theta )J_{xx}`$. In the gaped phase we have fitted $`\mathrm{\Delta }_1(q)`$ by $`\epsilon (q)=\sqrt{\mathrm{\Delta }_0^2+(cq)^2}`$. We find $`\mathrm{\Delta }_0=0.191J_{xx}`$, which is close to twice the one-magnon gap of $`0.091J_{xx}`$ .

The damping $`\gamma _1(q)`$ is vanishing small for $`J_z<J_{xx}`$ and acquires a finite value in the gaped phase. We found phenomenological that $`\gamma _1(q)\mathrm{\Delta }_1(q)const.`$, independent of $`q`$, for $`J_z>J_{xx}`$. In Fig. 4 we present values obtained by QMC for the $`q`$-dependent Drude weight for $`J_z=J_{xx}`$ at $`T=0.004J_{xx}`$. We find good convergence for small but finite-$`q`$, but slow convergence for $`q0`$ as a function of system size, due to the multiplicative logarithmic corrections present at the isotropic point. We have indicated by the horizontal arrow the $`T=0,q=0`$ Bethe-Ansatz result . For $`J_z<J_{xx}`$ the agreement in between low-$`T`$ QMC and the $`T=0,q=0`$ Bethe-Ansatz result is excellent .

We study now the behavior of the Drude weight at finite temperatures for models free from strong multiplicative corrections. The main conclusion of a Bethe-Ansatz calculation by Zotos  is a fast decay of the Drude weight when the temperature increases, in agreement with exact diagonalization studies in the limit of infinite temperatures . Klümper et al. have found , with an alternative Bethe-ansatz approach, a functionally different behavior for $`D(T)`$, see Fig. 5. For a numerical probe of $`D(T)`$ we focus on $`J_z=J_{xx}\mathrm{cos}(\pi /6)`$ and consider several small temperatures. For this value of $`J_z/J_{xx}`$ the numerical problems due to multiplicative logarithmic corrections are absent (compare Fig. 6) and the difference in between the two different Bethe-Ansatz predictions are substantial. In Fig. (5) we show a comparison of our data with the two available analytical results . Our results agree with the temperature-dependence predicted by Klümper et al..

We have evaluated the uniform susceptibility $`\chi (T)`$ for $`J_z=0.85J_{xx}`$, $`L=512,1024`$ and several low temperatures in order to address the two questions: (a) Is it correct to compare $`T=0`$ Bethe-Ansatz results with QMC-results obtained for a temperature $`T=0.004J_{xx}`$ and $`L=512`$? (b) Is $`T=0.02J_{xx}`$ large enough for $`L=512,1024`$ not to be affected substantially by finite-size effects? The data presented in Fig. 6 shows that $`T=0.004J_{xx}`$ is indeed below the finite-size gap and should be a good approximation to the $`T=0`$ data and that for $`T0.012J_{xx}`$ no finite-lattice effect can be observed within the statistical error-bars given. Note that the low-T dependence of the Bethe-Ansatz  result shown in Fig. 6 for $`\chi (T)`$ can be fitted by $`\chi (T)T^x`$ with $`x0.867`$. This exponent is very close to the exact value $`x=0.858`$ obtained by Eggert et al. for $`J_z=0.85J_{xx}`$. Since $`x<1`$ the slope $`\frac{d\chi (T)}{dT}`$ is diverging for $`T0`$. This divergence is, however, not relevant for the temperature-scale presented in Fig. 6.

## VII phenomenological relations in between transport coefficients

Let us consider a 1D system system with a finite magnetization relaxation time $`\tau `$, which might be due to either intrinsic relaxation processes or due to weak residual coupling to an external bath (i.e. phonons). The DC-magnetic conductivity takes then the form

$$\sigma (\omega =0)=D_1(0)\tau ,$$
(35)
see Eq. (31) and (32).

Let us assume that an inhomogeneous magnetic field $`B^z(x)`$ is applied in the chain along the z-axis. In principle this is a non-equilibrium situation but if $`dB^z/dx`$ is small we can assume, after coarse-graining the chain, that we have a well defined local magnetization $`M(x)`$ and all thermodynamic relations hold locally. Generalizing the usual phenomenology  for electric transport we write the magnetic current as

$$j(x)=v\left(M(x+\lambda )M(x)\right)=\lambda v\frac{dM}{dx},$$
(36)
where $`\lambda =v\tau `$ is the mean-free path $`v`$ is the velocity associated to the magnetization current that we will identify latter. We can express the magnetization current in terms of the gradient of the magnetic field:

$$j(x)=v^2\tau \frac{dM}{dx}=v^2\tau \frac{dM}{dB^z}\frac{dB^z}{dx}.$$
(37)
Using $`j(x)=\sigma \frac{dB^z}{dx}`$ we arrive at the expression

$$\sigma =v^2\tau \chi .$$
(38)
This relation is analogous to the well-known  phenomenological kinetic formula for the thermal conductivity $`\kappa =c_Vv^2\tau `$, where $`c_V`$ is the specific heat and $`\kappa `$ the thermal conductivity. $`\tau `$ can be eliminated if we use Eq. (35):

$$\frac{\sigma }{\chi \tau }=\frac{D_1(0)\tau }{\chi \tau }=\frac{D_1(0)}{\chi }=v^2.$$
(39)
This phenomenological equation is independent of the value of $`\tau `$, and holds also in the limit $`\tau \mathrm{}`$, when $`D_1(0)`$ becomes the Drude weight. Since the derivation of (39) is based on quasi-ballistic arguments, it is of interest to examine whether this relation holds at low-temperatures for Luttinger liquids and Bethe-solvable models. At $`T=0`$ both magnitudes $`\chi `$ and $`D`$ have been computed exactly  for the XXZ chain by Bethe-Ansatz:

$$D(0)=\frac{J_{xx}\pi }{4}\frac{\mathrm{sin}(\theta )}{\theta (\pi \theta )},$$
(40)
were we have defined $`J_z=\mathrm{cos}(\theta )J_{xx}`$ and

$$\chi (0)=\frac{\theta }{J_{xx}\pi (\pi \theta )\mathrm{sin}(\theta )}.$$
(41)
dividing both relations we obtain:

$$\frac{D_1(0)}{\chi (0)}=\frac{\pi ^2J_{xx}^2}{4}\frac{\mathrm{sin}^2(\theta )}{\theta ^2}c^2(J_z).$$
(42)
This results then allows us to identify the magnetization-transport velocity $`v`$ in (39) with the spin-wave velocity $`c(J_z)`$: At $`T=0`$ Eq. (39) is then exact. The validity of (42) in leading, low-T correction is an open question presently. The leading $`T`$-correction to $`D_1(T)`$ and $`\chi (T)`$ are $`T^2`$ for $`J_z=0`$ and do not cancel; Eq. (42) is exact for the XX-model only at $`T=0`$. The leading $`T`$-corrections to the susceptibility show , however, an exponent crossover for $`J_z=0.5J_{xx}`$ and (42) might hold in leading low-T order for $`J_z>0.5J_{xx}`$.

A relation similar to (39) has been discussed recently for thermal transport  experiments , where we define  $`\kappa (T)\kappa ^{th}(T)\tau `$, where $`\kappa ^{th}`$ is the thermal Drude weight. For the XXZ chain one finds  that both $`\kappa ^{th}(T)`$ and $`c_V(T)`$ are linear in temperature for small temperatures and that

$$\underset{T0}{lim}\frac{\kappa ^{th}(T)}{c_V(T)}=c^2(J_z).$$
(43)
Combining Eq. (39) and Eq. (43) we obtain

$$\frac{D_1(0)}{\chi (0)}=\underset{T0}{lim}\frac{\kappa ^{th}(T)}{c_V(T)}.$$
(44)
For ballistic systems the quantity $`D_1(0)`$ in above equation is identical to the Drude weight. This relation can therefore be interpreted in the framework of a Luttinger liquid. The Hamiltonian of a Luttinger liquid can be written in the diagonal form:

$$H=\underset{q}{}v_s|q|b_q^{}b_q+\frac{1}{2}\frac{\pi }{L}(v_NN^2+v_JJ^2),$$
(45)
where the first term corresponds to the bosonic part and N and J are integer quantum numbers associated to states with nonzero charge and current respectively. The three velocities present in the Hamiltonian, the sound velocity $`v_s`$, the charge velocity $`v_N`$ and the current velocity $`v_J`$ are not independent but restricted by an universal relation valid in all microscopic models in the Luttinger-liquid universality class :

$$v_Nv_J=v_s^2.$$
(46)
For the XXZ chain the values of these three parameters of the effective low-energy Hamiltonian (45) have been identified independently, $`v_N`$ and $`v_s`$ by Haldane  and $`v_J`$ by Gomez-Santos  using the results of different Bethe-Ansatz studies .

Guided by the phenomenological derivation presented above we propose the following (phenomenological) finite-temperature extensions of the velocities in Eq. (45).

$$v_N\frac{1}{\chi (T)},\frac{v_J}{\pi }D_1(T)v_s^2\frac{\kappa ^{th}(T)}{c_V(T)}$$
(47)
The extension to finite temperatures of $`v_N`$ and $`v_J`$ are in agreement with their physical meaning $`v_N=(\frac{dB}{dM})_{B=0}`$ and  $`v_J/\pi =L(\frac{d^2E}{d^2\mathrm{\Phi }})_{\mathrm{\Phi }=0}`$ for Luttinger liquids. On the other hand, for the magnitudes involved in the thermal ratio, the bosonic part of the Hamiltonian does play an important role. In fact, only the bosonic degrees of freedom transport the energy in the homogeneous states (which, by definition  do not carry particle currents) relevant for the thermal conductivity $`\kappa =\kappa ^{th}\tau `$ and the specific heat $`c_V`$. It is therefore justified to consider $`\kappa ^{th}/c_V`$ as the natural extension of $`v_s^2`$ to low temperatures. Recently this ratio has been computed using Bethe-Ansatz techniques at all temperatures by Kluemper and Sakai . $`\kappa ^{th}/c_V`$ is a well behaved function of T, even more it is very flat at low temperatures and takes the value the expected value $`v_s^2c^2(J_z)`$ at $`T=0`$.

## VIII Diffusive transport

We study now the effect of non-integrable interaction terms in the conductivity of a 1D spin system. To be specific, we add a small perturbation to $`H^{(xxz)}`$, which breaks the integrability of $`H^{(xxz)}`$:

$$H^{}=J_z^{}\underset{i}{}S_i^zS_{i+3}^z.$$
(48)
The expression (3) for the spin current remains valid, since $`H^{}`$ does contain only $`S^z`$-operators and the system remains non-frustrated and free from sign problems. We have performed QMC simulations for the resulting model $`H=H^{(xxz)}+H^{}`$ mainly for $`J_z=J_{xx}\mathrm{cos}(\pi /6)`$. We find a transition to a gaped phase around $`J_z^{}0.3J_{xx}`$, see Fig. 7. The exponential opening of the gap resembles a Kosterlitz-Thouless transition very similar to the one present in the XXZ chain at the isotropic point and suggests that $`H^{}`$ is not changing the universal properties of $`H^{(xxz)}`$, only shifting the transition point and adding the ingredient of non-integrability. We find the relaxation time $`\tau =1/(2\gamma _1(0))=lim_{q0}1/(2\gamma _1(q))`$ to be finite within the numerical accuracy (due to finite-$`q`$ and $`\omega _n`$ resolution), leading to a finite DC-conductivity in the gapless phase.

We have examined the temperature-dependence of the resulting DC-conductivity. Due to our restriction to $`TJ_{xx}`$, resulting from the finite-$`\omega _n`$ resolution on the imaginary axis (see Section IV) we could not examine a large enough $`T`$-range in order to determine the full $`T`$-dependence of $`\sigma (0)`$. We found for $`J_z^{}=0.3J_{xx}`$: $`\sigma (T=0.004J_{xx})=13.6\pm 0.9`$, $`\sigma (T=0.008J_{xx})=12.1\pm 1.0`$ and $`\sigma (T=0.012J_{xx})=10.1\pm 0.8`$.

In agreement with our expectation of a diverging DC-conductivity in a translational-invariant system we find $`\sigma (0.008)>\sigma (0.012)`$. The increase from $`\sigma (0.008)`$ to $`\sigma (0.004)`$ is, on the other hand, only modest, presumably due to the finite-size resolution limitation illustrated in Fig. 6.

## IX Conclusions

We have shown that Quantum-Monte-Carlo simulations of quantum-spin chains are a powerful tool to obtain finite and diverging transport coefficients at very low temperatures. We have derived an useful relation between the dynamical structure factor $`S(q,\omega _n)`$ and the dynamical conductivity $`\sigma (q,\omega _n)`$, which allows to calculate $`\sigma (q,\omega _n)`$ to very high accuracy on the imaginary axis. For an integrable chain we support the original suggestion by Zotos et al.  of a finite Drude weight at finite temperatures and settle a recent dispute regarding the functional form of $`D(T)`$. In addition we present results suggesting the absence of ballistic transport (i.e. a zero Drude-weight) for a non-integrable model, for which we are able to estimate the magnitude of the DC-conductivity. We have discussed our result in the framelight of phenomenological relations and Luttinger-liquid theory. Connections to recent studies of the diverging thermal conductivity of quantum-spin chains was made.

## X Acknowledgments

This work was supported by the DFG. We would like to thank A. Klümper and X. Zotos for giving us their numerical results and their valuable comments. We also want to thank R. Valentí a careful reading and several suggestions.