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# Phase-Induced Amplitude Apodization of Telescope Pupils for Extrasolar Terrestrial Planet Imaging

## 1 Introduction

With more than 100 exoplanets now known, direct imaging of extrasolar terrestrial planets (ETPs) is of great scientific importance. Unlike indirect detection techniques, such as radial velocity, astrometry or transit observations, it can allow a spectral decomposition of the light reflected (in the visible) or emitted (in the infrared) by the planet. Such a spectral analysis is essential to study the habitability of ETPs.

Unfortunately, the large contrast (about $`10^9`$ in visible, and $`10^6`$ in thermal infrared) between ETPs and their parent star, along with the small separation ($`0.1^{\prime \prime }`$ for a Earth-Sun system at 10pc) makes direct detection very challenging. Ground-based telescopes of reasonable size (less than 100m diameter) cannot image ETPs in the visible because of the strong wavefront errors due to atmospheric turbulence, and ground-based thermal infrared observations lack the required sensitivity.

Two solutions are seriously considered to image ETPs from space :

* An optical telescope with a high-performance coronagraphic device.
* A thermal infrared ($`10\mu m`$) nulling interferometer (Leger et al., (1996); Angel & Woolf, (1997); Guyon & Roddier, (2002); Riaud et al., (2002)).

With an optical telescope, the use of a high-performance coronagraphic device is essential to suppress, or strongly reduce, the amplitude of the “wings” of the Point-Spread Function (PSF). Without such a device, the light from the ETPs is “lost” in the strong wings of the central star image.

One such coronagraphic technique, “classical” pupil apodization (CPA), aims at modifying the pupil transmission function by placing an amplitude mask in the pupil plane to reduce the amplitude of the PSF wings. This adaptation of the pupil to the problem of high-contrast imaging can allow the PSF wings to be reduced to $`10^{10}`$ of the central surface brightness at a distance of a few $`\lambda /d`$. Many pupil apodization masks have been proposed for this purpose (Jacquinot & Roizen-Dossier, (1964); Nisenson & Papaliolios, (2001); Aime et al., (2001); Spergel, (2001); Kuchner & Traub, (2002)), and optimization techniques to generate these masks have been developed (Gonsalves & Nisenson, (2002)). Unfortunately, this technique reduces the flux sensitivity (a large fraction of the light is absorbed by the apodization mask) and the angular resolution (the transmission at the edges of the apodized pupil is lower than at the center) of the telescope. Moreover, in many CPA designs, only part of the field of view is suitable for planet detection.

In this paper, an alternative to the CPA technique is proposed: phase-induced amplitude apodization (PIAA). Instead of producing the apodized pupil by using an amplitude mask in the pupil plane, the pupil is modified by reflection on 2 mirrors (which can be the primary and secondary mirrors of the telescope) whose phase aberrations are chosen to produce an exit pupil which greatly reduces the intensity of the PSF wings.

The PIAA technique is first briefly presented in Sect. 2. In Sect. 3, the properties of the images obtained by this technique are studied, and several solutions are presented to use a PIAA telescope as a wide field coronagraphic imager. In Sect. 4, the performance of the PIAA technique for ETPs detection is studied, and the technical feasibility of the technique is discussed in Sect. 5.

## 2 Description of the technique

### 2.1 Overview

The general principle of the Phase Induced Amplitude Apodization (PIAA) technique is illustrated in Fig. 1. In a classical telescope, the shape and distribution of light intensity across the pupil is preserved by the reflective optical elements, and only a focus phase term is introduced to form the image on the detector. For clarity, in Fig. 1, this focus phase term is represented by a separate optical element, and consequently, the primary and secondary mirrors’ sole function is to reduce the physical size of the beam. To obtain an “apodized” pupil with a telescope, a transmissive mask can be placed in a pupil plane (where the wavefronts are flat) as shown in Fig. 1. The PIAA technique uses phase aberrations in two mirrors to produce an apodized pupil. In Fig. 1, the PIAA technique is shown with the primary and secondary mirrors of the telescope used to generate the desired apodized pupil. Two reflections are needed to transform the PIAA entrance pupil into the PIAA exit pupil, which has simultaneously the desired light amplitude distribution and a flat wavefront (aberration-free).

In the PIAA optical design represented in Fig. 1, the role of the primary mirror is mainly to modify the light distribution across the pupil, while the secondary mirror is used mostly to correct the phase aberrations introduced by the primary mirror. These two separate functions are in reality somewhat shared between the two optical elements. As shown on Fig. 1, the PIAA technique can be used to remove the central obstruction from the pupil.

The PIAA technique is similar to the beam shaping techniques developed to modify laser beam profiles (Shealy (2002)). A similar apodization can also be produced by a secondary mirror designed to correct the spherical aberration of a primary mirror (Goncharov & Puryayev, (2002)).

If reflective optics are used (mirrors), the apodized pupil formed by the PIAA technique is perfectly achromatic. This achromaticity is simply due to the achromaticity of the geometric laws of reflection on a mirror. Because the PIAA optics maintain a zero optical pathlength difference across the pupil (see Sect. 2.2.1), the PIAA technique does not introduce phase aberrations, regardless of the wavelength considered. Therefore, the PSF obtained by a PIAA telescope, except for a wavelength proportional scaling factor, is identical at all wavelengths.

### 2.2 Computing the mirror shapes

#### 2.2.1 Circular-symmetric pupils

In this section, a geometric method is given to compute the shape of the two mirrors needed to transform any given circular symmetric entrance pupil into the desired circular symmetric exit pupil. Both pupils are free from phase aberrations and are entirely characterized by their radial light distributions, $`f_1(r)`$ and $`f_2(r)`$ respectively. The total light flux $`F`$ is conserved in the PIAA :

$$2\pi _0^{R_1}rf_1(r)𝑑r=2\pi _0^{R_2}rf_2(r)𝑑r=F$$
(1)
where $`R_1`$ and $`R_2`$ are the radius of the primary and secondary mirrors, respectively.

The first step of the geometric construction is to establish a correspondence between the radius in the entrance pupil and the radius in the exit pupil: for a light ray entering the entrance pupil at a radius $`r_1`$, what is the radius $`r_2`$ at which this light ray is exiting the exit pupil? This problem is solved by measuring the total flux of the entrance pupil enclosed inside the radius $`r_1`$, and choosing $`r_2`$ such that this flux equals the total flux of the exit pupil enclosed inside $`r_2`$ :

$$2\pi _0^{r_1}rf_1(r)𝑑r=2\pi _0^{r_2}rf_2(r)𝑑r=t\times F$$
(2)
where $`0<t<1`$ is the fraction of the light enclosed inside the radii considered.

A large number of radii $`r_{1}^{}{}_{i}{}^{},i=0\mathrm{}N1`$, of increasing values, is chosen to sample the entrance pupil, and the corresponding radii $`r_{2}^{}{}_{i}{}^{}`$ are computed for the exit pupil. The entrance pupil and exit pupil light rays can then be drawn (see Fig. 2). The path of the the first light ray can be drawn because the position of the points at which this ray hits the primary and secondary mirrors are known from the distance between the 2 mirrors. For each mirror, the angle of incidence of this first light ray with the surface of the mirror is measured (it is half of the angle between the incoming and reflected light rays). This angle of incidence gives the slope of the mirror surface at the reflection point, and a small mirror segment can then be constructed up to the point where the next light ray is encountered. This process is repeated until the last light ray, and leads to an approximation of the mirror shapes made of $`N`$ straight segments. By increasing the number of sampling rays $`N`$, the obtained mirror shapes $`M_1(r)`$ (primary mirror) and $`M_2(r)`$ (secondary mirror), by construction, satisfy the following conditions :

* There is no phase discontinuity across the outgoing wavefront, and both the incoming (entrance pupil) and outgoing (exit pupil) light rays are parallel to each other. Therefore, the incoming and outgoing wavefronts are flat (a direct consequence of Huygens-Fresnel principle).
* The reflections of the incoming light rays on $`M_1`$ and then $`M_2`$ produce the desired exit pupil light distribution $`f_2(r)`$.

Software was written to compute $`M_1(r)`$ and $`M_2(r)`$ from $`f_1(r)`$ and $`f_2(r)`$, and, to check the validity of the obtained solution, the optical pathlength difference $`OPD_i`$ between rays $`i`$ and $`0`$ was computed for $`i=1\mathrm{}N1`$. It was found that the residual OPD errors decrease toward 0 when $`N`$ increases:

$$\underset{N\mathrm{}}{lim}\left(\underset{i=1}{\overset{N1}{}}(OPD_i)^2\right)=0.$$
(3)
If $`f_2(r)=\alpha ^2\times f_1(\alpha \times r)`$ (the exit pupil is identical to the entrance pupil, scaled by a factor $`\alpha `$), then the software correctly produces a primary mirror $`M_1`$ which is a parabola.

This geometric construction is equivalent to solving the following differential equation:

$$\frac{dM_1(r_1(t))}{dr_1(t)}=\frac{dM_2(r_2(t))}{dr_2(t)}=\frac{\sqrt{A(t)^2+B(t)^2}B(t)}{A(t)}$$
(4)
where

$$A(t)=r_2(t)r_1(t),$$
(5)
$$B(t)=M_2(r_2(t))M_1(r_1(t)),$$
(6)
and $`r_1(t)`$ and $`r_2(t)`$ are respectively the radii in the entrance and exit pupils inside which the fraction of the total flux is $`t`$ (Eq. (2)). The initial conditions are the size of the central obstruction ($`r_1(0)`$), if any, and the distance between the primary and secondary mirror ($`M_2(0)`$, assuming that $`M_1(0)=0`$). The first equality in Eq. (4) is ensuring that the PIAA exit wavefront is flat: for a given light ray (parameter $`t`$), the angles of the two reflections are opposite and produce an output light ray parallel to the incoming light ray.

#### 2.2.2 Off-axis telescopes with circular symmetric entrance and exit pupils.

High dynamical range imaging, whether with the CPA or PIAA techniques, is easier without the central obstruction and the “shadow” of the structure that supports the secondary mirror (spider). Although the PIAA technique can “erase” the central obstruction (as illustrated in Fig. 1), a large central obstruction produces a greater mismatch between $`f_1(r)`$ and $`f_2(r)`$ which, as will be shown later, reduces the imaging field of view. Moreover, removing the spider with the PIAA technique can be difficult.

Just as in the case of “classical” telescopes, the mirror shapes computed by the technique presented above can be modified to be used in an off-axis telescope by simply adding a constant slope across the mirror. In the case of a classical telescope, this operation transforms a parabola into an off-axis parabola ($`x^2+\alpha \times x=(x+\alpha /2)^2\alpha ^2`$), and it can be applied on both the primary and secondary mirrors. It is easy to check that this operation only “steers” the whole beam, but does not introduce phase aberrations or modifies the light amplitude distribution in planes perpendicular to the central light ray.

### 2.3 One example

In this section, the PIAA technique is illustrated by an example. The desired radial light intensity $`f_2(r)`$ to be obtained by the PIAA technique is shown in Fig. 3, along with the radial profile of the PSF it produces. The function $`f_2`$ was computed through the iterative algorithm presented in Sect. 4.1, and is optimized to reduce the intensity of the PSF at distances greater than $`\lambda /d`$. The strict constraints put on the PSF produced a function $`f_2`$ which is null on four intervals separated by intervals in which $`f_2`$ is strictly positive. Very good apodization functions which have no such null intervals exist, and are also suitable for ETPs detections.

Figure 4 shows two possible optical configurations: on-axis telescope or off-axis telescope. In both cases the distance between the 2 mirrors is less than the diameter of the primary, and the primary is therefore close to a fast parabola ($`F/D<1`$), as shown in Fig. 4, center: for a 2m diameter on-axis primary mirror, the difference between the primary mirror and a perfect parabola is less than $`1mm`$. This deviation from a perfect parabola is mostly seen in the outer edge of the primary, where the surface if “bent” to reflect a small amount of the light into the outer part of the secondary (the “wings” of the $`f_2`$ function). The shape of the secondary mirror (Fig. 4, bottom) is also peculiar, and its central part is approximated by a cone (the slope of the mirror does not tend to 0 at small distance from the optical axis) in the case of a telescope with central obstruction.

## 3 Field of view and possible use as a coronagraph

### 3.1 Field of view of the technique

In a classical telescope, an off-axis source produces the same wavefront as an on-axis source modulo a phase slope. This slope is given by the position of the source relative to the optical axis. As a result, the image of an off-axis source is obtained by translation of the image of an on-axis source.

The PIAA technique redistributes the complex amplitude of the light in the entrance pupil to form the PIAA exit pupil. The incoming wavefront of an on-axis point source is flat and its phase is constant across the pupil, and because the PIAA does not introduce phase aberration, this property is still true in the PIAA exit pupil. However, the geometric redistribution of light between the entrance pupil and the exit pupil of the PIAA does not preserve the constant phase slope of a wavefront from an off-axis source. The PSF is therefore not translation-invariant as shown in Fig. 5: the PSF becomes less concentrated for off-axis sources.

This effect does not affect the performance of a PIAA imager for detection of ETPs within a few times $`\lambda /d`$ because the loss of PSF quality is moderate to small in this central region, and the image of the star (defined by the PSF of an on-axis source) remains very contrasted (contrast better than $`10^9`$ at $`2\times \lambda /d`$ in the example considered). However, wide field imaging performance of the PIAA imager is seriously affected by this effect. In the particular example studied, the point source detection limit for planets at large angular separation would be affected, especially in the presence of a strong background (exozodiacal light for example).

### 3.2 Extending the field of view of the PIAA imager

The first solution to the field of view problem is to carefully choose the light distribution of the PIAA exit pupil to maintain a bright, sharp and contrasted PSF core even at large angular separations from the optical axis. This can be done by imposing additional constraints in the iterative algorithm used to compute $`f_2(r)`$ (see section Sect. 4.1), in order to minimize the mismatch between $`f_1(r)`$ and $`f_2(r)`$. For example, if the entrance pupil of the PIAA is an unobstructed disk, as much of the light in the PIAA exit pupil as possible should be within a large “flat” central part of $`f_2(r)`$: this “flat” part will produce a bright and sharp diffraction core while the wings of $`f_2`$ will be used to cancel the diffraction and yield a very contrasted on-axis PSF.

A hybrid CPA/PIAA optical configuration is also possible. For example, the central part of the $`f_2`$ function can be obtained by classical apodization while the wings of the $`f_2`$ function are obtained by the PIAA technique. This hybrid configuration would extend the field of view at the expense of a loss of light.

### 3.3 Use as a coronagraph

The PIAA entrance pupil (telescope pupil) offers a wide field of view but a low contrast PSF, while the PIAA exit pupil offers a good contrast PSF but a small field of view. It is possible to combine the advantages of these two pupils by taking advantage of the PSF obtained by the PIAA exit pupil (apodized) to mask the central source and then restore the original pupil (telescope pupil) before forming the final image. Figure 6 illustrates this optical configuration.

If the occulting mask is removed, the effect of the 4 mirrors cancel each other and the PIAA coronagraph exit pupil is identical to the telescope entrance pupil. The PSF is therefore translation-invariant and of good quality across a wide field of view. An off-axis source is not affected by the occulting mask because its image misses the small mask in the first focal plane, but the central source’s light is blocked by the occulting mask, whose size is chosen to match the size of the on-axis PSF.

The optical quality requirements are much more strict for the two mirrors before the mask than after the mask: the PSF wings must be kept very faint at the first focal plane. Therefore, the addition of two extra optical elements to build a PIAA coronagraph does not pose serious difficulties, and the wavefront accuracy for these two mirrors can be as low as $`\lambda /10`$ without significant loss of performance.

This technique is very similar to the coronagraphic technique used in the interferometer concept studied by Guyon & Roddier (2002), where pupil densification (Labeyrie (1996)) is used to first adapt the interferometer’s sparse pupil to a coronagraph, and pupil redilution is then used to restore the entrance’s pupil shape. This later step is essential to restore the wide field of view that is lost in the pupil densification process.

## 4 Performance

### 4.1 Choice of the apodization function

The performance of the PIAA imager/coronagraph is solely a function of $`f_2`$, the light distribution in the PIAA exit pupil. The constraints on the choice of $`f_2`$ are first discussed :

* (1) Positivity of $`f_2`$. In the technique presented in this paper, there is no convenient way to introduce an achromatic $`\pi `$ phase shift in parts of the pupil, and $`f_2`$ is therefore real and positive.
* (2) Contrast of the on-axis PSF. The main requirement for the detection of ETPs is to obtain a PSF which offers high contrast (typically $`10^9`$ to $`10^{10}`$) at small angular distances (one to two times $`\lambda /d`$).
* (3) Finite size of the secondary mirror. The finite size of the secondary mirror and the fact that the “core” of the PIAA exit pupil cannot be made arbitrarily small (because of Fresnel diffraction) imposes a limit on the extent of $`f_2`$.
* (4) Field of view considerations. This constraint has been shown in Sect. 3, and requires a $`f_2`$ function which is somewhat flat in its central part (small values of $`r`$). The PIAA coronagraph does not have this constraint.

Figure 7 shows how these constraints were applied with five parameters:

* $`ϵ`$ : maximum deviation of $`f_2`$ from the flat reference pupil.
* $`X`$ : radius of the PIAA exit pupil inside which the maximum deviation of $`f_2`$ from the flat reference pupil is enforced.
* $`LIM`$ : maximum size of the PIAA exit pupil.
* $`C`$ : contrast to be achieved by the PSF.
* $`R`$ : radial distance outside of which the contrast to be achieved by the PSF is enforced.

These constraints are used in a Gerchberg-Saxton (Gerchberg & Saxton, (1972)) type iterative algorithm to find a function $`f_2`$ which satisfies all constraints. At each iteration, the Fourier transform of the pupil (the focal plane light complex amplitude) is first computed, and the PSF constraints (2) are used to modify the focal plane light complex amplitude. Another Fourier transform is performed to compute the pupil light complex amplitude distribution, which, in turn, is modified by the constraints (1), (3) and (4). After several iterations, convergence of the pupil light complex amplitude distribution toward a suitable function $`f_2`$ usually occurs. If no convergence occurs, the constraints parameters are relaxed (for example, larger size of the secondary mirror, or lower required contrast of the PSF) until convergence occurs. Because this study is limited to radially symmetric pupils, all computations are actually done in one dimension.

The example shown in section Sect. 2.3 was obtained by this algorithm with a set of parameters which yields a PSF suitable for ETPs detection in the imager configuration ($`ϵ=0.25`$, $`X=0.8`$, $`LIM=10`$, $`C=10^9`$, $`R=1.0`$). Although the field of view of this particular example is well suited for ETPs detection with a small telescope ($`d2m`$), wide field imaging would require either a different choice of values for $`ϵ`$ and $`X`$, or a coronagraphic configuration.

### 4.2 Performances and comparison with classical apodized pupils

Classical apodization techniques (CPA) have several disadvantages compared to the PIAA technique:

* Loss of flux. The transmission of classical apodization masks is usually between 0.1 and 0.5, while no light is absorbed with the PIAA.
* Loss of angular resolution. In CPAs, the apodization mask usually has a lower transmission at the edges of the pupil, resulting in a loss of angular resolution by a factor of approximately 2. This loss of resolution requires the use of a larger telescope and also results in lower sensitivity, since more background light (from scattering of the central source’s light or emission from the zodiacal/exozodiacal clouds) is mixed with the companion’s PSF.
* Limited useful field of view. Most apodization masks produce a PSF in which only a fraction of the field is usable for ETPs detection.

When choosing an apodization mask, CPA techniques must find an acceptable tradeoff between these three different losses, and minimization of one of these losses usually comes at the expense of at least another loss.

To estimate the performance of the PIAA and CPA techniques for direct planet imaging, the detection signal to noise ratio (SNR) is computed for a representative case, with the diameter of the telescope as the main variable. Four configurations were tested under the same conditions :

* PIAA configuration. The example studied in Sect. 2.3 was adopted.
* Jacquinot configuration (Jacquinot & Roizen-Dossier, (1964)). The pupil transmission is equal to 1 if and only if:

$$|y|<R\times \left(e^{\left(\frac{\alpha x}{R}\right)^2}e^{\alpha ^2}\right)$$
(7)
where $`R`$ is the radius of the pupil, $`x`$ and $`y`$ are the 2D coordinates in the pupil plane, and $`\alpha =2`$. The pupil transmission is equal to 0 everywhere else.
* Spergel configuration (Spergel, (2001)). The pupil transmission is equal to 1 if and only if:

$$y_0(x)<|y|<y_0(x)+y_w(x)$$
(8)
with

$$y_w(x)=R\times \left(e^{\left(\frac{\alpha x}{R}\right)^2}e^{\alpha ^2}\right)$$
(9)
and

$$_{y_0(x)}^{y_0(x)+y_w(x)}y^2𝑑y=\beta y_w(x)$$
(10)
where $`\alpha =2`$, $`x`$ and $`y`$ are the 2D coordinates in the pupil plane, and $`\beta =0.4\times R^2`$. The pupil transmission is equal to 0 everywhere else.
* Apodized Square Aperture (ASA) configuration (Nisenson & Papaliolios, (2001)). The pupil transmission is 0 everywhere except in a square of radius $`R`$, inside which it is equal to:

$$P(x,y)=\left(1\left(\frac{x}{R}\right)^2\right)^\nu \times \left(1\left(\frac{y}{R}\right)^2\right)^\nu $$
(11)
where $`\nu =5`$.

The 3 CPA pupils adopted for the comparison are shown in Fig. 8, along with the corresponding PSFs.

To compute the SNR of a companion detection, only photon noise is considered, and the noiseless PSF is supposed to be perfectly known. For a given image of the star/planet system, the best detection SNR is obtained by computing the optimally weighted sum of the PSF-subtracted image pixel values. The weight of each pixel in the sum is proportional to the square of the SNR on that pixel and the resulting detection SNR is

$$SNR=\sqrt{_{x,y}\left(\frac{I_c(x,y)}{\sqrt{I_c(x,y)+I_s(x,y)}}\right)^2𝑑x𝑑y}$$
(12)
where $`I_c(x,y)`$ is the image of the companion and $`I_s(x,y)`$ is the image of the central star. In the case of the PIAA configuration, the PSF is not translation-invariant, and has to be computed both for the central star and the planet. For a given optical configuration, this SNR is a function of the contrast between the star and the companion, their angular separation, the luminosity of the star and the diameter of the telescope. For PSFs which are not rotational-symmetric, the SNR is also a function of the position angle (PA), in which case the detection SNR can be written

$$SNR=\sqrt{_{PA=0}^{2\pi }\left(SNR(PA)\right)^2𝑑PA}$$
(13)
where $`SNR(PA)`$ is computed by Eq. (10). For the Jacquinot and Spergel pupils, where the PSF contrast is very good only for a range of PA values, this equation is equivalent to rejecting the “unusable” regions of the PSF (too low SNR).

The four optical configurations are tested on a $`m_v=5`$ star with a planet $`10^9`$ times fainter at a separation of 0.1”. The central wavelength is $`0.5\mu m`$ and the spectral bandwidth is $`0.2\mu m`$. No zodiacal or exozodiacal light was included in this simple simulation, and the detectors are assumed to be perfect (no readout noise).

The results of the performance analysis is shown in Fig 9.

The 3 CPA configurations require telescopes of diameters between 5 and 7 meters to detect (SNR=5) the ETP in one hour exposure time, while the PIAA configuration reaches the same performance with a 1.5m diameter telescope. This result is explained by careful analysis of the table 1.

The Inner Working Distance (IWD), which is the angular separation at which the contrast of the PSF reaches $`10^9`$, is about 3 times larger for the CPAs than for the PIAA configuration. This means that, in the visible, the minimum telescope diameter required to detect ETPs in reasonable exposure times is about $`4`$ to $`5`$ meters for CPA configurations while it is only $`1.5`$ meter for the PIAA configuration. In addition, the low transmission and small discovery space of the CPA configuration yield a comparatively lower efficiency compared to the PIAA configuration. The product of the transmission by the discovery space is a good approximation of this efficiency: for the CPA configurations, this efficiency is about 0.1 (responsible for an increase of the exposure time by a factor of 10).

The fact that ETPs can be detected with a 1.5m telescope is not surprising when the number of incoming photons is considered. In the typical example studied above, the ETP photon flux is about $`0.2photons/s/m^2`$, and about 1200 photons can be collected by a 1.5m telescope in 1 hour.

## 5 Technical challenges and feasability

### 5.1 Diffraction

Fresnel propagation of a collimated beam over large distances modifies its light intensity distribution. This is especially true if the beam has sharp edges, such as the boundaries created by the edge of the primary mirror and the support structure of the secondary mirror (central obstruction and spider) in an on-axis telescope. In the PIAA technique, the beam is strongly apodized (no sharp edges) from the second PIAA mirror (secondary mirror in Fig. 1) to the final focal plane. The effect of diffraction on the performance of the PIAA telescopes is therefore not as serious as it is for non-apodized coronagraphic telescopes, and can be kept acceptable for ETPs detection by :

* Adopting an off-axis telescope configuration. The PIAA entrance pupil is then a full disk, and the effect of diffraction is limited to the edges of this disk.
* Keeping beam lengths small. This is especially true if a collimated beam is transported to small-size PIAA optics. If the unobstructed collimated beam is propagated on a long distance, its edges will be distorted (amplitude and phase) by Fresnel propagation. Both the F/D ratio of the telescope and the ratio between the propagation length and the diameter of the beam should be kept reasonably low.
* Controlling the diffraction. If diffraction from the edges of the pupil is a problem, it can usually be suppressed by slightly diaphragming (masking the edges of the pupil) the beam immediately before the PIAA optics.

### 5.2 Quality of the optics

The requirements on the quality of the optical elements in a telescope for ETPs detection are similar for the PIAA and CPA techniques.

The phase of the exit wavefront (the apodized wavefront in case of the PIAA and CPA techniques) needs to be flat to within approximately $`\lambda /3000`$ for efficient ETPs detection (Kuchner & Traub, (2002)). Larger wavefront errors can be tolerated at the expense of increased exposure times, if the wavefront is still stable enough to allow an accurate calibration of the PSF. Scattering by the optics also needs to be very low, especially in the mirrors that are the closest to the PIAA exit focal plane, and good spatial uniformity of the reflectivity of the mirrors is essential.

Since the polishing of full-size (1.5 meter diameter primary) PIAA optical elements is currently very challenging, an optical configuration with a “classical” off-axis afocal telescope feeding small PIAA optics is probably preferable. In this optical configuration, the required optical quality of the telescope optics (primary and secondary mirrors) is identical to the required optical quality for CPA telescopes or more “classical” coronagraphs aimed at detecting ETPs. However, the smaller size (by a factor of 3) of the telescope allowed by the use of the PIAA technique makes the polishing of these optical elements significantly easier. The even smaller size of the “apodizing” mirrors, which could be only a few centimeters in diameter, makes it possible to efficiently use high accuracy polishing techniques, such as ion beam figuring. The polishing of the PIAA optics offers similar difficulties as the polishing of “wild aspherics” optical element in imaging systems.

## 6 Discussion

The PIAA technique makes it possible to image ETPs with a telescope smaller than 2m in less than 1h exposure time, which makes it a very attractive alternative to classical pupil apodization (CPA) techniques. A direct comparison between the two techniques shows that a reduction by a factor of three in telescope diameter can be gained by using the PIAA configuration.

The PIAA technique can also be used to adapt the telescope’s pupil to a coronagraph. For example, it can produce a pupil suitable for the phase mask coronagraph (Roddier & Roddier, (1997)), which can only reach full coronagraphic extinction with a suitably apodized pupil (Guyon & Roddier, (2000); Aime et al., (2002); Guyon & Roddier, (2002); Soummer et al., (2003)). This pupil adaptation to the coronagraph can also be performed on the densified pupil of an interferometer. Another interesting application is to increase the coupling efficiency between a telescope and a single mode fiber in interferometers. By producing a suitable unobstructed apodized exit pupil, the PIAA technique can increase the coupling efficiency by 22% for an unobstructed telescope pupil, and by 93% for the CFHT pupil (0.44 central obstruction).

The PIAA technique could also be used on a smaller size telescope (about 0.5m to 1m diameter), or at a longer wavelength, to detect Jupiter-like planets. The technique could also replace Lyot coronagraphs on ground-based telescopes with adaptive optics for scientific projects requiring lower contrast ratios. The PIAA technique could be implemented with two small high-order deformable mirrors on “classical” telescopes, and these two mirrors could simultaneously correct the wavefront aberrations of the telescope’s optics and reduce the intensity of the PSF diffraction wings.

###### Acknowledgements.

The author is thankful to Katherine Roth and Thomas Kane for suggestions to improve the manuscript, and to Lyu Abe and Koji Murakawa for discussions about this idea. The author is also thankful to the referee for many useful comments.


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# ULTRA HIGH ENERGY COSMIC RAY SOURCES & EXPERIMENTAL RESULTS

## 1 Introduction

Over the last few years controversies have arisen both about the experimental results, and also about the theoretical interpretations. We are going to review the situation, but will do so in very limited space.

### 1.1 The cosmic ray spectrum

The cosmic ray spectrum in nuclei shows the following basic properties:

* approx. $`E^{2.7}`$ until the knee
* a bend downwards at around $`\mathrm{3\hspace{0.17em}10}^{15}`$ eV
* approx. $`E^{3.1}`$ beyond the knee, with a slight downward dip from $`\mathrm{3\hspace{0.17em}10}^{17}`$ eV
* a transition near $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV, and then approx. $`E^{2.7}`$ again
* uncertainty beyond $`\mathrm{5\hspace{0.17em}10}^{19}`$ eV, either mild cutoff (HIRES) or a continuation (AGASA)

A main reference for a collection of data until 1997 is in . General references are in . Classical reviews are, e.g., in , while some recent reviews are .

Generally we emphasize very recent work, and suggest the reader consult recent reviews for older references.

### 1.2 Interactions in the microwave background

The ultra high energy cosmic ray particles interact with the microwave background, and their losses lead to an ubiquitous cutoff, usually referred to as Greisen-Zatsepin-Kuzmin cutoff, after its discoverers, under some simplifying assumption about the nature of these particles (protons), the nature of intergalactic propagation, as well as source distribution.

* pair and pion production
* limits effective distance from which a high energy proton (or neutron, or nucleus) may come
* discovered by K. Greisen, G. Zatsepin and V. Kuzmin
* GZK distance about 50 Mpc, a travel distance
* what sources?

The key references are . A recent generalization to nuclei is in . A popular account is in .

## 2 Galactic Cosmic Rays

### 2.1 Transition from Galactic Cosmic Rays?

The newest data suggest and confirm that the transition from Galactic cosmic rays to an extragalactic population appears to be near $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV.

* Near $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV transition
* below heavy to medium nuclei, above light nuclei
* spectral dip there seen by Fly’s Eye
* now confirmed by AGASA, HiRes, Yakutsk,…

### 2.2 Origin of Galactic Cosmic Rays

A quantitative theory for Galactic cosmic rays was proposed in 1993, , with an earlier step . Quantitative tests are now again possible with the KASKADE data, as well as the latest HiRes, Akeno, Yakutsk, and Haverah Park data. Detailed simulations have been carried out at several levels of sophistication by A. Vasile and S. Ter-Antonyan, and they show consistently, that the older proposals do give a suitable interpretation of the new data at all energies for Galactic cosmic rays. At the level of today’s knowledge the older proposal thus does find confirmation in the new data. The suggestion as how to explain the knee, , based on a slightly diminished efficiency of curvature drift in the supernova shock racing through a magnetic wind of a massive star, strongly points to a specific mechanism for the supernova, the mechanism proposed by G. Bisnovatyi-Kogan in 1970, based on earlier ideas by N. Kardashev from 1964, . In these ideas the core of the star collapses to a small disk, held by the angular momentum barrier, and then magnetic fields transport energy and angular momentum to the envelope, exploding the star, and allowing final collapse of the core. Such a mechanism naturally gives the correct energies - $`10^{52}`$ erg is required for the explosion, and seen in Supernova 1998bw, . If accepted, then this in turn suggests that all very massive stars come to a common final end at the point of supernova explosion, and there seems a possibility that they could become a new and very bright standard candle in cosmology - provided we find a correction for the extreme asphericity expected from the Bisnovatyi-Kogan mechanism. In this context it is also possible perhaps to understand the gamma ray emission of the Galaxy,  as well as the B/C ratio energy dependence, ; as the general activity in the Galaxy in almost everything connected to young and massive stars is centered in the Galactic center region, one might expect that that region may serve as a paradigm for bot stellar and perhaps even non-stellar types of activity, . Other concepts are explored in .

* consistent with (KASKADE, HiRes, Akeno,…):
* Red Supergiant (RSG) stars and Wolf Rayet (WR) stars explode, and Kolmogorov spectrum in Inter-Stellar Medium (ISM)
* knee from transition in efficiency of curvature drift acceleration
* final cutoff due to magnetic field in wind, Larmor limit
* consequences for Supernova mechanism, and possibly bright standard candle

Details will be published in further papers.

## 3 Homogeneous source distribution?

The GZK cutoff is expected under several assumptions, one of which is a homogeneous source distribution. There are no astronomical sources known, which are truly distributed in a homogeneous fashion.

* The very high energies, above $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV:
* assume zero effect of magnetic field
* assume protons (or nuclei)
* assume an initial energy far beyond anything observed
* obtain a strong downturn feature: The GZK-cutoff expected near $`\mathrm{5\hspace{0.17em}10}^{19}`$ eV

The latest data from HiRes and AGASA do not confirm each other on whether the expected cutoff has been seen at all, and also do not clearly show whether the data are compatible with the simple cutoff, . The very existence of events beyond $`10^{20}`$ eV suggests that the very simple model cannot work, and one of the key points was the assumed homogeneous source distribution. Already a source distribution more closely consistent with bright and early Hubble type galaxies suggests a clearly higher expected flux near $`10^{20}`$ eV, e.g., .

## 4 Sky distribution?

For many years a controversy has raged on whether specific events do correlate with known sources; one of the earliest suggestions by Ginzburg was that the nearest powerful radio galaxy, M87, could be a good candidate - it still is. However, a direct positional coincidence of an event with a candidate source, or better, with an entire class of sources, has been argued repeatedly, . Then the claim by AGASA, that there are double and triple events, does allow, again under very simplifying assumptions, to obtain statistics on possible sources. Recent investigations of such correlations are  and .

* Assume no magnetic field
* then sky distribution: many sources
* detection of doubles and triplets: real sources
* are there sources there?
* with enough power? $`L_{CR}=L_{el.magn.}`$ at most
* Using the deep radio surveys, there is always such a source

Under the proposal, that radio galaxies such as M87, a source, for which the observed optical spectrum suggests the presence of protons of $`10^{21}`$ eV , required to explain the very common cutoff in the optical synchrotron emission near $`\mathrm{3\hspace{0.17em}10}^{14}`$ Hz, are good candidate sources, all radio galaxies, and a fortiori, all BL Lac type sources are candidates, see, e.g., . And, under the standard unification picture of active galactic nuclei, in the same vein, all flat spectrum radio sources are good candidates, under this by now most conservative model to explain ultra high energy cosmic rays. It is not surprising that such claims have been tested, in various papers such as , and now, in a new series of papers by P. Tinyakov & I. Tkachev, , and others, . All these papers find tantalizing hints of a possible correlation between sources in this class, and observed cosmic ray events; however, the interpretation requires uncharged particles with a penetrating power through the bath of the microwave background far in excess of what protons can do. Such particles may well exist, but there is no self-consistent theory for them at this time. Also the statistics of source correlations have not been confirmed to everybody’s satisfaction. On the other hand, any highly significant correlation of even a subset of all observed events with a known class of sources is interesting, and a clear clue to any real source, as well as to the nature of particle.

The Yakutsk data and an extensive discussion of the array and an interpretation of its data have been published in a series of papers, , but the conclusion is not ultimately clear; we need to understand the experiment better in order to compare its important results with those of other experiments.

## 5 Magnetic Fields

Magnetic fields in the universe are known to exist, now for over fifty years, , and they seem to be just about everywhere, .

* Magnetic fields have been detected
* they are strong
* they are highly inhomogeneous
* they compete with other forms of energy
* only in cosmic clusters, filaments and sheets,
* but not in the voids, and not overall
* 5-10 microGauss in clusters - at least
* 0.01 to 1 microGauss in filaments and sheets
* bending of paths of energetic particles

Therefore, magnetic fields cannot be ignored in the propagation of energetic particles, and even at the highest energies observed the cosmic magnetic fields have a noticeable effect. In fact, magnetic fields correlate well with the cosmological galaxy distribution, and so are relatively strong in the sheets and filaments of the galaxy distribution, and so also in the sheet connecting us to the Virgo cluster. For any particles emitted by some source in the general region of the Virgo cluster - such as M87 - the arrival directions outside the Galaxy are expected to cluster along the supergalactic plane then, and so represent an elongated band in the sky - before they pass into the magnetic field surrounding our Galaxy. Recent work is in .

### 5.1 Galactic Magnetic Field

Right after the discovery of the Solar wind in 1950, , the suggestion came up that our Galaxy may also have a wind. If our Galaxy has a wind, it is likely that it is driven by cosmic rays, because they need to deposit their energy lost in adiabatic losses into the surrounding magnetic medium, and that easily drives a wind, e.g., . The driving of a magnetic wind by cosmic rays has some similarity to the possible influence of radiation driving a magnetic wind, . Such a wind implies that the magnetic field topology right from the start just above the hot thick disk is in the asymptotic E. Parker from of 1958, , because otherwise the wind would take so much angular momentum out from the gas in the disk, that the Galaxy would long have stopped all its star formation - all the gas would have been deposited in the central region, and to some small measure in the central black hole. This implies the topology of the magnetic field in the wind:

* If Galaxy has wind
* driven by cosmic rays, and supernova shocks
* then magnetic field topology as in Solar Wind
* Archimedean Spiral, i.e. $`B_\varphi sin\theta /r`$
* turbulence spectrum $`k^2`$ in wavenumber for adopted isotropy in wave number phase space, derived from the saw-tooth pattern of shock driving
* if so, then power of wind should scale with 60 micron luminosity, since Cosmic Ray activity scales with star formation, and star formation is visible at 60 micron

It can be shown, that all such winds can easily provide the universe with all the observed magnetic fields, . If we could only understand where galaxies really get their magnetic fields from, we would be much better shape. Magnetic fields will be discussed elsewhere.

## 6 Predictions: Double and triple events

In this paper, we wish to emphasize the predictions, that arise from the various source and propagation arguments.

In such a picture of a magnetic wind of the Galaxy, there is one obvious explanation for the doubles and triples observed by AGASA: magnetic lensing, or in other words, the caustics given by the propagation of charged particles through a magnetic wind of the Galaxy; these caustics surely overlap for different particle energies. Doubles and triples can occur when there are two possible paths for particles at very different energies, leading to the same direction observed at Earth, but coming from different sources in the sky, presumably a band in the sky in arrival direction as seen outside the Galaxy. For this argument it does not actually matter, where exactly the particles are coming from. Recent work on this is in .

* Magnetic caustics: $`E_2/E_1`$ either near 1 or from about 2-3
* Then galactic wind required, driven by cosmic rays
* and permeated by a relatively strong magnetic field
* Sources: Reasonably sampled continuous spectrum - implies neutral particles
* Requires strong source

## 7 Radio galaxies, Microquasars, Gamma Ray Bursts

Diffusive shock acceleration is one commonly accepted now classical mechanism to accelerate charged particles, based on the original ideas of E. Fermi (1949, 1954) . At a shock the magnetic irregularities on both sides of the shock play a relativistic tennis game with the charged particles, and, just as in real life occasionally drop a “ball”, i.e. a particle, which then escapes downstream from the shock. In is most simple form this process produces an $`E^2`$ spectrum.

* (weakly) relativistic shock wave acceleration
* $`10^{21}`$ eV proton energy in the jet of M87 required by optical observations,
* as in many Active Galactic Nuclei (Jets, Hot Spots, or compact sources)

The maximum particle energy scales with the root of the power in the jet, , and so low power sources such as Microquasars cannot yield really high energies; this can be compensated by relativistic boosting, as in Gamma Ray Bursts, , but then the observed fluence distribution does not give a sufficient number of such sources in cosmological proximity to explain either the bulk of Galactic cosmic rays nor extragalactic cosmic rays, . A different point of view is in . A variant on this topic is to consider magnetars, , or pulsars, . Such stellar sources may also contribute here, but with the particles coming from other galaxies; various options are discussed, e.g., by . Radiogalaxies are considered again in a simple model in .

### 7.1 Predictions: Microquasars and Gamma Ray Bursts

Even though it appears unlikely hat microquasars and Gamma Ray Bursts do provide the bulk of the observed cosmic rays at any energy, they are clearly sources of energetic particles, and as such should contribute at some level; as they almost certainly have a different spectrum, and a different source distribution compared to, e.g., large early Hubble type galaxies, their flux contribution should be examined. It might be visible in some special feature in cosmic rays, not yet ascertained, in the gamma ray spectrum from galaxies, or in neutrinos - the best way to connect to specific sources. We have a fairly good handle on the physics of microquasars from the work by S. Markoff and G. Romero - we need to build on this understanding, e.g., .

* also sources of energetic particles
* if pointed at us, very interesting
* unlikely to contribute at the highest energies
* doubtful to dominate at lowest energy
* could be checked in neutrinos

Recent work on the neutrino aspect is in .

## 8 Predictions: M87

To be specific, the proposal has been made , based on optical spectra, that M87 not only requires protons in the source at $`10^{21}`$ eV, but also, that M87 may be the dominant source to explain the observed ultra high energy cosmic rays. Recent work on M87 is in . This leads to some clear predictions:

* M87: all events should point back to Supergalactic Plane Sheet - to within the noise produced in the propagation through the $`k^2`$ turbulence spectrum in magnetic irregularities
* arrival directions seen outside our Galaxy elongated along sheet
* transition to light elements (H, He) near and above $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV
* and such all the way to maximum energy

Clearly, M87 cannot be blamed for everything, but at the maximum energy there may only be one source remaining among all the contributors, and a suggestion is that this last remaining single source is M87. Weaker sources perhaps are other lower power radio galaxies such as Cen A, see , which are expected to contribute flux to about $`\mathrm{5\hspace{0.17em}10}^{19}`$ eV, from the relation between jet power, magnetic fields and maximum particle energy already quoted above. Of course, it has become obvious from the latest simulations that radio galaxies are highly time dependent in all their manifestations, and so we need to keep the option open, that such radio galaxies were more powerful at the time of particle production; their past behaviour can probably be checked with X-ray data.

### 8.1 Predictions: Galactic wind

The suggestion that M87 is the dominant source requires that our Galaxy has a powerful magnetic wind:

* implies Galactic wind with large size - 1/2 to 1 Mpc
* think of all galaxies with similar cosmic ray power, as measured through star formation rate, and such through their far infrared luminosity
* all similar galaxies should show such a wind bubble
* relatively strong magnetic field
* mass flow large, energy flow large, angular momentum flow small, with a wind shell (observable in Lyman alpha absorption)
* the most important test of such a picture is to avoid the bottle effect, thereby most high energy particles are screened out just as all particles below a few hundred MeV are screened out from the Earth environment by Solar modulation. The strength and spatial distribution of the $`k^2`$ spectrum of magnetic irregularities have to allow this condition - otherwise this picture fails completely

And, a fortiori, all galaxies with a star formation rate similar to ours or even more, should have such a wind, building large cavities around them. If true, the sheets of the galaxy distribution should look like slices of Swiss cheese in gas, with the “holes” of order a Mpc across. The next galaxy similar to ours in such a concept is probably M81, about 3 Mpc distant.

Recent simulations about propagation in our Galaxy also exist from .

## 9 Generalization: Bottom-Up

Nothing stated above is completely certain, we are at the beginning of a beautiful era of deeper discovery, and so all the alternatives need to be explored.

* Distant radio galaxies with beam dump, such as 3C147, e.g. . The production of neutrinos has generated a flurry of contradictory papers recently,
* Very high energy neutrinos: prediction (work by T. Weiler et al.): possible correlation with distant sources, characteristic behaviour near horizon - could come from mountains near horizon.
* Magnetic monopoles, e.g., ?
* Prediction: Correlation beyond GZK sphere
* other particles may be created in p-p collisions (e.g. work by Farrar et al.)
* Pulsars??? Prediction: Characteristic distribution in Galactic plane, little correlation with supergalactic plane
* Many tests with those cosmic rays up to $`\mathrm{3\hspace{0.17em}10}^{18}`$ eV

## 10 Beautiful main alternative: Top-down

There is a whole world of models that suggests that the high energy particles can be interpreted as decay products from even more energetic or more massive particles, the top-down scenario, most intensely explored recently by E.-J. Ahn, A. Olinto and G. Sigl.

* Topological defects (work by Sigl et al.): prediction: rising spectrum, large gamma ray background,
* If Quantum gravity scale near TeV: then creation of small black holes and branes possible in atmosphere, .
* Prediction: Odd behaviour near horizon -
should come from open space
in East (AUGER)
* different from ultra high energy neutrinos,
* if dark matter decay, then correlation with DM distribution, e.g.,
* Radically New Physics? Lorentz Invariance Violation?

## 11 Tasks

All such predictions lead to specific tasks, which can be undertaken now or in the near future.

* Assume the various source classes, and test - include small number graininess of source distribution
* Quiescent black holes, active black holes
* Test Galactic wind halo magnetic field
* Test supergalactic sheet magnetic field
* Test correlation with DM distribution
* Better understanding of the fluctuations
* Better understanding of fluorescence
* New experiments: AUGER, EUSO, OWL
* New experimental techniques: Radio emission: LOFAR/SkyView, ; also infrared and acoustic detection methods may be possible - after all most of the energy deposition of an air shower almost certainly goes into heat, some into ionization, visible maybe through radio absorption, and then some obviously into sound wave generation
* new physics such as Lorentz Invariance violation.
* and many more…

## 12 Conclusions

* Events need more statistics, at any energy
* Transition to Galactic cosmic rays
* Spectrum, arrival directions, chemical composition
* ?? New particles
* ?? Galactic magnetic field
* ?? Supergalactic magnetic field
* ?? Maximum energy observed
* ?? Detailed spectral features
* ?? Clustering of arrival directions
* ?? Properties of these clusters

Three main conclusions stand out from all the controversy surrounding the current discussion; apart from just understanding the evolution of the discussion, right back to the early years of last century:

### 12.1 Experiment vs. experiment

We absolutely need an experiment, that checks the different techniques against each other; this will now be the AUGER experiment. There are still fundamental questions, which make a direct comparison between experiments rather difficult, such as ground array versus fluorescence detector - AUGER will hopefully solve that. However, we desperately also need calibration from laboratory experiments, e.g. for the fluorescence yield. In order to understand experiments, theoreticians need to develop the Monte-Carlo simulations, e.g. , including the large fluctuation statistics, and also the consistency tests.

### 12.2 Theory vs. theory

Before embarking on proposing a specific class of sources, all the microphysics of such sources should be well developed, using the best data from all other wavelengths. Only when the observed spectrum has been completely fitted, including temporal variability, with however simple a physical model, can we proceed to ask what is the production of very high energy particles, that may come all the way through to us. The cosmological evolution of stellar and non-stellar activity, the formation and evolution of cosmic magnetic fields, all need to be included. Especially cosmic magnetic fields need to be included, despite all the uncertainties about their real strength and spatial distribution.

### 12.3 Experiment vs. theory

Selection effects and systematics can hamper any interpretation of data; theoreticians should carefully listen to the experimentalists, but of course with all due skepticism. The best way is to always or at least very often include an experimentalist as coauthor, or have an experimentalist friend vet the paper, to make absolutely sure there is mutual respect and common understanding of what an experiment can really do, and what it maybe cannot do yet. The ultimate solution may be to intermingle theory and experiment in the education of our young students, by sending them around, and including them very early on.

### 12.4 Listen!

We should really listen to Nature, what is the message that Nature is giving us? There is a message hidden in the various manifestations of high energy particles, magnetic fields, interstellar and intergalactic medium. Nature speaks with a consistent voice.

What is the message that Nature is giving us?

## 13 Acknowledgements

P.L. Biermann would like to acknowledge the hospitality during his prolonged stays, first at the University of Maryland, offered by his colleague Eun-Suk Seo in the early spring of 2002, and then at the University of Paris VII, in the late spring 2002, offered by his colleagues Norma Sanchez and Hector de Vega. Work with PLB is being supported through the AUGER theory and membership grant 05 CU1ERA/3 through DESY/BMBF (Germany); further support for the work with PLB comes from the DFG, DAAD, Humboldt Foundation (all Germany), grant 2000/06695-0 from FAPESP (Brasil) through G. Medina-Tanco, KOSEF (Korea), and ARC (Australia). Important input to the discussions in this paper has come from E.-J. Ahn, H. Blümer, M. Chirvasa, A.C. Donea, R. Engel, T. Enßlin, H. Falcke, C. Galea, N. Ikhsanov, K.-H. Kampert, H. Kang, M. Kaufman, P.P. Kronberg, N. Langer, H. Lee, E. Loh, S. Markoff, A. Meli, S. Moiseenko, F. Munyaneza, B. Nath, A. Popescu, R.J. Protheroe, G. Pugliese, W. Rhode, G. Romero, E. Roulet, D. Ryu, N. Sanchez, E.-S. Seo, G. Sigl, T. Stanev, S. Ter-Antonyan, M. Teshima, P. Tinyakov, A. Vasile, H. de Vega, Y. Wang, A. Watson, T. Weiler, St. Westerhoff, and Ch. Zier.


text:
# Nef dimension of minimal models

## 0. Introduction

11footnotetext: 1991 Mathematics Subject Classification. Primary: 14E30. Secondary: 14J10, 14N30.

A minimal model is a complex projective variety $`X`$ with at most terminal singularities, whose canonical divisor $`K`$ is numerically effective (nef): $`KC0`$ for every curve $`CX`$. Up to dimension three, minimal models have a geometrical characterization (Kawamata , Miyaoka ) :

###### Abundance Conjecture .

 Let $`X`$ be a minimal model. Then the linear system $`|kK|`$ is base point free, for some positive integer $`k`$.

In dimension four, it is enough to show that $`X`$ has positive Kodaira dimension if $`K`$ is not numerically trivial (Kawamata , Mori ).

A direct approach is to first construct the morphism associated to the expected base point free pluricanonical linear systems:

$$f:X\mathrm{Proj}(_{k0}H^0(X,kK)).$$

Since $`K`$ is nef, $`f`$ is the unique morphism with connected fibers which contracts exactly the curves $`CX`$ with $`KC=0`$. Tsuji  and Bauer et al  have recently solved this existence problem birationally: for any nef divisor $`D`$ on $`X`$, there exists a rational dominant map $`f:XY`$ such that $`f`$ is regular over the generic point of $`Y`$ and a very general curve $`C`$ is contracted by $`f`$ if and only if $`DC=0`$. This rational map is called the nef reduction of $`D`$, and $`n(X,D):=dim(Y)`$ is called the nef dimension of $`D`$. The nef reduction map is non-trivial, except for the two extremal cases:

1. $`n(X,K)=0`$: $`K`$ is numerically trivial in this case , and Abundance is known (Kawamata ).
2. $`n(X,K)=dim(X)`$: $`KC>0`$ for very general curves $`CX`$. The nef reduction rational map is the identity.

Our main result is that Abundance holds for a minimal model $`X`$ if the nef reduction map is non-trivial and the Log Minimal Model Program and Log Abundance hold in dimension $`n(X,K)`$. The latter two conjectures are known to hold up to dimension three (Shokurov , Keel, Matsuki, McKernan ), hence we obtain

###### Theorem 0.1.

Let $`X`$ be a minimal model with $`n(X,K)3`$. Then the linear system $`|kK|`$ is base point free for some positive integer $`k`$.

The Base Point Free Theorem (Kawamata, Shokurov ) states that Abundance holds if the canonical class $`K`$ is big. Combined with Theorem 0.1, the $`4`$-dimensional case of Abundance is equivalent to the following

###### Conjecture 0.2.

Let $`X`$ be a minimal $`4`$-fold. If $`K`$ has maximal nef dimension, then $`K`$ is big.

We stress that this statement is numerical: since $`K`$ is nef, $`K`$ is big if and only if $`K^{dim(X)}0`$. For this reason, it is important to investigate how far are (adjoint) divisors of maximal nef dimension from being big. Questions of similar type have appeared in the literature: a divisor $`D`$ is strictly nef (Serrano ) if $`DC>0`$ for every curve $`CX`$. Up to dimension $`3`$, it is known that $`\pm K`$ is strictly nef if and only if $`\pm K`$ is ample (see  and the references there). We point out that Conjecture 0.2 is false for the anti-canonical divisor $`K`$ (which, at least in dimension two, is the only exception below):

###### Theorem 0.3.

Let $`X`$ be a smooth projective surface. Assume that $`D`$ is a nef Cartier divisor of maximal nef dimension, which is not big. Then exactly one of the following cases occurs:

* The divisor $`K+tD`$ is big for $`t>2`$.
* There exists a birational contraction $`f:XY`$ and there exists $`t(0,2]`$ such that $`D=f^{}(D_Y)`$, and $`K_Y+tD_Y0`$. Moreover, $`D`$ is effective up to algebraic equivalence. In Sakai’s classification table , $`Y`$ is either a degenerate Del Pezzo, or an elliptic rulled surface of type $`II_c,II_c^{}`$.

Theorem 0.1 is proved in several steps. The properties of the nef reduction map $`f`$ and the numerically trivial case of Abundance  imply that $`f`$ is birational to a parabolic fiber space $`f^{}:X^{}Y^{}`$, and the canonical class $`K`$ descends to a divisor $`P`$ on $`Y^{}`$. After an idea of Fujita , it is enough to show that $`P`$ is the semi-positive part in the Fujita decomposition associated to a log variety $`(Y^{},\mathrm{\Delta })`$: the semi-ampleness of $`P`$ follows then from the Log Minimal Model Program and Log Abundance applied to $`(Y^{},\mathrm{\Delta })`$. The key ingredient in this argument is an adjunction formula for the parabolic fiber space $`f^{}`$ (Kawamata , Fujino, Mori ), similar to Kodaira’s formula for elliptic surfaces. We expect that the logarithmic version of Theorem 0.1 follows from the same argument, provided that Kawamata’s adjunction formula  is extended to the logarithmic case (see also Fukuda ).

Finally, Theorem 0.3 follows from the classification of surfaces and generalizes a result of Serrano .

###### Acknowledgments .

This work was supported through a European Community Marie Curie Fellowship.

## 1. Preliminary

A variety is a reduced and irreducible separable scheme of finite type, defined over an algebraically closed field of characteristic zero. A contraction is a proper morphism $`f:XY`$ such that $`𝒪_Y=f_{}𝒪_X`$.

Let $`X`$ a normal variety, and let $`K\{,,\}`$. A $`K`$-Weil divisor is an element of $`Z^1(X)_{}K`$. Two $``$-Weil divisors $`D_1,D_2`$ are $`K`$-linearly equivalent, denoted $`D_1_KD_2`$, if there exist $`q_iK`$ and rational functions $`\phi _ik(X)^\times `$ such that $`D_1D_2=_iq_i(\phi _i)`$. An $``$-Weil divisor $`D`$ is called

* $`K`$-Cartier if $`D_K0`$ in a neighborhood of each point of $`X`$.
* nef if $`D`$ is $``$-Cartier and $`DC0`$ for every curve $`CX`$.
* ample if $`X`$ is projective and the numerical class of $`D`$ belongs to the real cone generated by the numerical classes of ample Cartier divisors.
* semi-ample if there exists a contraction $`\mathrm{\Phi }:XY`$ and an ample $``$-divisor $`H`$ on $`Y`$ such that $`D_{}\mathrm{\Phi }^{}H`$. If $`D`$ is rational, this is equivalent to the linear system $`|kD|`$ being base point free for some $`k`$.
* big if there exists $`C>0`$ such that $`dimH^0(X,kD)Ck^{dim(X)}`$ for $`k`$ sufficiently large and divisible. By definition,

$$H^0(X,kD)=\{ak(X)^\times ;(a)+kD0\}\{0\}.$$

The Iitaka dimension of $`D`$ is $`\kappa (X,D)=\mathrm{max}_{k1}dim\mathrm{\Phi }_{|kD|}(X),`$ where $`\mathrm{\Phi }_{|kD|}:X(|kD|)`$ is the rational map associated to the linear system $`|kD|`$. If all the linear systems $`|kD|`$ are empty, $`\kappa (X,D)=\mathrm{}`$. If $`D`$ is nef, the numerical dimension $`\nu (X,D)`$ is the largest non-negative integer $`k`$ such that there exists a codimension $`k`$ cycle $`CX`$ with $`D^kC=0`$.

###### Definition 1.1.

(V.V. Shokurov) A $`K`$-b-divisor $`𝐃`$ of $`X`$ is a family $`\{𝐃_X^{}\}_X^{}`$ of $`K`$-Weil divisors indexed by all birational models of $`X`$, such that $`\mu _{}(𝐃_{X^{\prime \prime }})=𝐃_X^{}`$ if $`\mu :X^{\prime \prime }X^{}`$ is a birational contraction.

Equivalently, $`𝐃=_E\mathrm{mult}_E(𝐃)E`$ is a $`K`$-valued function on the set of all (geometric) valuations of the field of rational functions $`k(X)`$, having finite support on some (hence any) birational model of $`X`$.

###### Example 1.

(1) Let $`\omega `$ be a top rational differential form of $`X`$. The associated family of divisors $`𝐊=\{(\omega )_X^{}\}_X^{}`$ is called the canonical b-divisor of $`X`$.

(2) A rational function $`\phi k(X)^\times `$ defines a b-divisor $`\overline{(\phi )}=\{(\phi )_X^{}\}_X^{}`$.

(3) An $``$-Cartier divisor $`D`$ on a birational model $`X^{}`$ of $`X`$ defines an $``$-b-divisor $`\overline{D}`$ such that $`(\overline{D})_{X^{\prime \prime }}=\mu ^{}D`$ for every birational contraction $`\mu :X^{\prime \prime }X^{}`$.

An $``$-b-divisor $`𝐃`$ is called $`K`$-b-Cartier if there exists a birational model $`X^{}`$ of $`X`$ such that $`𝐃_X^{}`$ is $`K`$-Cartier and $`𝐃=\overline{𝐃_X^{}}`$. In this case, we say that $`𝐃`$ descends to $`X^{}`$. An $``$-b-divisor $`𝐃`$ is b-nef (b-semi-ample, b-big, b-nef and good) if there exists a birational contraction $`X^{}X`$ such that $`𝐃=\overline{𝐃_X^{}}`$, and $`𝐃_X^{}`$ is nef (semi-ample, big, nef and good).

A log pair $`(X,B)`$ is a normal variety $`X`$ endowed with a $``$-Weil divisor $`B`$ such that $`K+B`$ is $``$-Cartier. A log variety is a log pair $`(X,B)`$ such that $`B`$ is effective. The discrepancy $``$-b-divisor of a log pair $`(X,B)`$ is

$$𝐀(X,B)=𝐊\overline{K+B}.$$

A log pair $`(X,B)`$ is said to have at most Kawamata log terminal singularities if $`\mathrm{mult}_E(𝐀(X,B))>1`$ for every geometric valuation $`E`$.

## 2. Nef reduction

The existence of the nef reduction map is originally due to Tsuji . An algebraic proof of the sharper statement below is due to Bauer, Campana, Eckl, Kebekus, Peternell, Rams, Szemberg, and Wotzlaw .

###### Theorem 2.1.

 Let $`D`$ be a nef $``$-Cartier divisor on a normal projective variety $`X`$. Then there exists a rational map $`f:XY`$ to a normal projective variety $`Y`$, satisfying the following properties:

* $`f`$ is a dominant rational map with connected fibers, which is a morphism over the general point of $`Y`$.
* There exists a countable intersection $`U`$ of Zariski open dense subsets of $`X`$ such that for every curve $`C`$ with $`CU\mathrm{}`$, $`f(C)`$ is a point if and only if $`DC=0`$.

In particular, $`D|_W0`$ for general fibers $`W`$ of $`f`$.

The rational map $`f`$ is unique, and is called the nef reduction of  $`D`$. The dimension of $`Y`$ is called the nef dimension of $`D`$, denoted by $`n(X,D)`$. In general, the following inequalities hold :

$$\kappa (X,D)\nu (X,D)n(X,D)dim(X).$$

###### Definition 2.2.

A nef $``$-Cartier divisor $`D`$ is called good if

$$\kappa (X,D)=\nu (X,D)=n(X,D).$$

###### Remark 2.3.

This is equivalent to Kawamata’s definition . If $`\kappa (X,D)=\nu (X,D)`$, there exists a dominant rational map $`f:XY`$ and a nef and big $``$-divisor $`H`$ on $`Y`$ such that $`\overline{D}_{}f^{}(\overline{H})`$, by . Thus $`n(X,D)`$ coincides with the Iitaka and numerical dimension.

###### Remark 2.4.

 The extremal values of the nef dimension are:

* $`n(X,D)=0`$ if and only if $`D`$ is numerically trivial ($`\nu (X,D)=0`$).
* $`n(X,D)=dim(X)`$ if and only if there exists a countable intersection $`U`$ of Zariski open dense subsets of $`X`$ such that $`DC>0`$ for every curve $`C`$ with $`CU\mathrm{}`$.

## 3. Fujita decomposition

###### Definition 3.1.

 An $``$-Cartier divisor $`D`$ on a normal proper variety $`X`$ has a Fujita decomposition if there exists a b-nef $``$-b-divisor $`𝐏`$ of $`X`$ with the following properties:

* $`𝐏\overline{D}`$.
* $`𝐏=sup\{𝐇;𝐇\text{ b-nef }\text{-b-divisor},𝐇\overline{D}\}`$.

The $``$-b-divisor $`𝐏=𝐏(D)`$ is unique if it exists, and is called the semi-positive part of $`D`$. The $``$-b-divisor $`𝐄=\overline{D}𝐏`$ is called the negative part of $`D`$, and $`\overline{D}=𝐏+𝐄`$ is called the Fujita decomposition of $`D`$.

###### Remark 3.2.

Allowing divisors with real coefficients is necessary: there exist Cartier divisors (in dimension at least $`3`$) which have a Fujita decomposition with irrational semi-positive part .

Clearly, a nef $``$-Cartier divisor $`D`$ has a Fujita decomposition, with semi-positive part $`\overline{D}`$. More examples can be constructed using the following property:

###### Proposition 3.3.

 Let $`f:XY`$ be a proper contraction, let $`D`$ be an $``$-Cartier divisor on $`Y`$ and let $`E`$ be an effective $``$-Cartier divisor on $`X`$ such that $`E`$ is vertical and supports no fibers over codimension one points of $`Y`$.

Then $`D`$ has a Fujita decomposition if and only if $`f^{}D+E`$ has a Fujita decomposition, and moreover, $`𝐏(f^{}D+E)=f^{}(𝐏(D))`$.

###### Lemma 3.4.

Assume LMMP and Log Abundance. Let $`(X,B)`$ be a log variety with log canonical singularities. Then $`K+B`$ has a Fujita decomposition if and only if $`\kappa (X,K+B)0`$, and the semi-positive part is semi-ample. Moreover,

$$𝐏(K+B)=\overline{K_Y+B_Y},$$

for a log minimal model $`(Y,B_Y)`$.

###### Proof.

If $`K+B`$ is nef, it has a Fujita decomposition with semi-positive part $`\overline{K+B}`$. By Abundance, it is semi-ample. If $`K+B`$ is not nef, we run the LMMP for $`(X,B)`$. We may assume that $`X`$ is $``$-factorial by Proposition 3.3. If $`f:(X,B)Y`$ is a divisorial contraction, then

$$K+B=f^{}(K_Y+B_Y)+\alpha E,$$

where $`E`$ is exceptional on $`Y`$ and $`\alpha >0`$. Thus $`K+B`$ has a Fujita decomposition if and only if $`K_Y+B_Y`$ has, and the semi-positive parts coincide. If $`t:(X,B)(X^+,B_{X^+})`$ is a log-flip,

$$\overline{K+B}=\overline{K_{X^+}+B_{X^+}}+𝐄,$$

where $`𝐄`$ is an effective $``$-b-divisor which is exceptional on both $`X`$ and $`X^{}`$. Therefore $`K+B`$ has a Fujita decomposition if and only if $`K_{X^+}+B_{X^+}`$ has, and the semi-positive parts coincide.

If $`f:(X,B)Y`$ is a log Fano fiber space, $`K+B`$ admits no Fujita decomposition. ∎

###### Lemma 3.5.

 Let $`f:XY`$ be a contraction of normal proper varieties, and let $`D`$ be a nef $``$-divisor on $`X`$ which is vertical on $`Y`$. Then there exists a b-nef $``$-b-divisor $`𝐃`$ of $`Y`$ such that $`\overline{D}=f^{}𝐃`$.

###### Proof.

After a resolution of singularities, Hironaka’s flattenining and the normalization of the total space of the induce fibration, we have a fiber space induced by birational base change

such that $`f^{}`$ is equi-dimensional, $`X^{}`$ is normal and $`Y^{}`$ is non-singular, and $`\mu ^{}D`$ is vertical on $`Y^{}`$. Let $`D^{}`$ be the largest $``$-divisor on $`Y^{}`$ such that $`f_{}^{}{}_{}{}^{}D^{}\mu ^{}D`$. Since $`f^{}`$ is equi-dimensional, $`E=\mu ^{}Df_{}^{}{}_{}{}^{}D^{}`$ is effective and supports no fibers over codimension one points of $`Y^{}`$. Furthermore, $`E`$ is $`f^{}`$-nef since $`D`$ is nef. By \[6, Lemma 1.5\], $`E=0`$. Therefore $`\mu ^{}D=f_{}^{}{}_{}{}^{}(D^{})`$. In particular, $`D^{}`$ is nef and $`𝐃=\overline{D^{}}`$ satisfies the required properties. ∎

## 4. Parabolic fiber spaces

We recall results of Kawamata  and Fujino, Mori  on adjunction formulas of Kodaira type for parabolic fiber spaces. Their results are best expressed through Shokurov’s terminology of b-divisors. With a view towards the logarithmic case, we introduce them via lc-trivial fibrations (see ).

A parabolic fiber space is a contraction of non-singular proper varieties $`f:XY`$ such that the generic fiber $`F`$ has Kodaira dimension zero. Let $`b`$ be the smallest positive integer with $`|bK_F|\mathrm{}`$. We fix a rational function $`\phi k(X)^\times `$ such that $`K+\frac{1}{b}(\phi )`$ is effective over the generic point of $`Y`$.

###### Lemma 4.1.

There exists a unique $``$-divisor $`B_X`$ on $`X`$ satisfying the following properties:

* $`K_X+B_X+\frac{1}{b}(\phi )=f^{}D`$ for some $``$-divisor $`D`$ on $`Y`$.
* There exists a big open subset $`Y^{}Y`$ such that $`B_X|_{f^1(Y^{})}`$ is effective and contains no fibers of $`f`$ in its support.

In particular, $`f:(X,B_X)Y`$ is an lc-trivial fibration.

###### Definition 4.2.

Let $`f:XY`$ be a parabolic fiber space with a choice of a rational function $`\phi `$, as above. The moduli $``$-b-divisor of $`f`$, denoted $`𝐌=𝐌(f,\phi )`$, is the moduli $``$-b-divisor of the lc-trivial fibration $`f:(X,B_X)Y`$.

If $`\phi ^{}`$ is another choice of the rational function, then $`b𝐌(f,\phi )b𝐌(f,\phi ^{})`$. Therefore $`b𝐌`$ is uniquely defined up to linear equivalence. According to the following Lemma, $`𝐌`$ is independent of birational changes of $`f`$:

###### Lemma 4.3.

Consider a commutative diagram

where $`f,f^{}`$ are parabolic fiber spaces and $`\mu ,\nu `$ are birational contractions. Then $`𝐌(f)=𝐌(f^{})`$.

###### Proof.

Assume first that $`\mu `$ is the identity morphism. Since $`X,X^{}`$ are nonsingular, it is easy to see that $`𝐀(X,B_X)=𝐀(X^{},B_X^{})`$. Therefore $`𝐌(f)=𝐌(f^{})`$.

We are left with the case when $`\nu `$ is the identity morphism. Let $`B_X^{(Y)}`$ and $`B_X^{(Y^{})}`$ be the $``$-divisors induced by $`f`$ and $`f^{}`$, respectively. Since the general fibre is non-singular of zero Kodaira dimension, there exists a $``$-divisor $`C`$ on $`Y^{}`$ such that $`B_X^{(Y^{})}=B_X^{(Y)}+f_{}^{}{}_{}{}^{}C`$. Therefore $`𝐌(f)=𝐌(f^{})`$, by \[1, Remark 3.3\]. ∎

###### Proposition 4.4.

Let $`f:XY`$ be a parabolic fiber space.

* Consider a commutative diagram

where $`\varrho `$ is a surjective proper morphism, and $`f^{}`$ is an induced parabolic fiber space. Then $`\varrho ^{}𝐌(f)_{}𝐌(f^{}).`$
* If $`f`$ is semi-stable in codimension one, then

$$f_{}𝒪_X(iK_{X/Y})^{}=𝒪_Y(i𝐌_Y)\phi ^i,\text{ for }b|i$$
* The moduli $``$-b-divisor $`𝐌(f)`$ is b-nef.

The key result of this section is the following corollary of \[10, Theorem 3.6\]:

###### Theorem 4.5.

Let $`f:XY`$ be a parabolic fiber space. Assume that its geometric generic fibre $`X\times _Y\mathrm{Spec}(\overline{k(Y)})`$ is birational to a normal variety $`\overline{F}`$ with canonical singularities, defined over $`\overline{k(Y)}`$, such that $`K_{\overline{F}}`$ is semi-ample. Then the moduli $``$-b-divisor $`𝐌(f)`$ is b-nef and good.

###### Proof.

From the definiton of the variation of a fibre space, there exists a commutative diagram

such that the folowing hold:

* $`\overline{f}`$ and $`f^!`$ are parabolic fiber spaces.
* $`\tau `$ is generically finite, and $`\varrho `$ is a proper dominant morphism.
* $`\overline{f}`$ is birationally induced via base change by both $`f`$ and $`f^!`$.
* $`\mathrm{Var}(f)=\mathrm{Var}(f^!)=dim(Y^!)`$.

Let $`𝐌,\overline{𝐌},𝐌^!`$ be the corresponding moduli $``$-b-divisors. After a generically finite base change, we may also assume that $`𝐌^!`$ descends to $`Y^!`$, and $`f^!`$ is semi-stable in codimension one. By (3) and Proposition 4.4, we have

$$\tau ^{}𝐌=\overline{𝐌}_{}\varrho ^{}(𝐌^!).$$

In particular, $`\kappa (𝐌)=\kappa (𝐌^!)`$. Since $`\overline{F}`$ is a good minimal model, Viehweg’s $`Q(f^!)`$ Conjecture holds \[10, Theorem 1.1.(i)\], that is the sheaf $`(f_{}^!\omega _{X^!/Y^!}^i)^{}`$ is big for $`i`$ large and divisible. But $`(f_{}^!\omega _{X^!/Y^!}^i)^{}𝒪_{Y^!}(i𝐌_{Y^!}^!)`$ for $`b|i`$, since $`f^!`$ is semi-stable in codimension one. Equivalently, $`\kappa (Y^!,𝐌_{Y^!}^!)=dim(Y^!)`$, or $`𝐌^!`$ is b-nef and big. Therefore $`\tau ^{}𝐌`$ is b-nef and good, hence $`𝐌`$ is b-nef and good. ∎

## 5. Reduction argument

###### Theorem 5.1.

Let $`X`$ be a projective variety with canonical singularities such that the canonical divisor $`K`$ is nef. If $`n(X,K)3`$, then the canonical divisor $`K`$ is semi-ample.

###### Proof.

Let $`\mathrm{\Phi }:XY`$ be the quasi-fibration associated to the nef canonical divisor $`K`$ of $`X`$, and let $`\mathrm{\Gamma }`$ be the normalization of the graph of $`\mathrm{\Phi }`$:

Since $`\mathrm{\Phi }`$ is a quasi-fibration, $`\mu `$ is birational, $`f`$ is a contraction and $`\mathrm{Exc}(\mu )\mathrm{\Gamma }`$ is vertical over $`Y`$. Let $`W`$ be a general fibre of $`f`$.

Step 1: $`W`$ is a normal variety with canonical singularities, and $`K_W_{}0`$. Indeed, $`W`$ has canonical singularities and $`K_W=\mu ^{}K|_W`$. The definition of $`\mathrm{\Phi }`$ implies that $`K_W`$ is numerically trivial. From \[10, Theorem 8.2\], we conclude that $`K_W_{}0`$.

Step 2: There exist a diagram

satisfying the following properties:

1. $`\mu `$ is a birational contraction.
2. $`f^{}:X^{}Y^{}`$ is a parabolic fiber space.
3. There exists a simple normal crossings divisor $`\mathrm{\Sigma }`$ on $`Y^{}`$ such that $`f^{}`$ is smooth over $`Y^{}\mathrm{\Sigma }`$.
4. The moduli $``$-b-divisor $`𝐌=𝐌(f^{})`$ descends to $`Y^{}`$ and there exists a contraction $`h:Y^{}Z`$ and a nef and big $``$-divisor $`N`$ on $`Z`$ such that $`𝐌_Y^{}_{}h^{}N`$.
5. Let $`E`$ be any prime divisor on $`X^{}`$. If $`E`$ is exceptional over $`Y^{}`$, then $`E`$ is exceptional over $`X`$.

Indeed, we may assume that $`Y`$ is non-singular. Let $`\mathrm{\Gamma }^{}\mathrm{\Gamma }`$ be a resolution of singularities, and let $`f_0:\mathrm{\Gamma }^{}Y`$ be the induced contraction. The general fiber of $`f_0`$ is birational to the general fiber of $`f`$. The latter is a normal variety $`W`$ with canonical singularities, and $`K_W_{}0`$. Therefore $`f_0`$ is a parabolic fiber space. We define $`f^{}:X^{}Y^{}`$ to be a parabolic fiber space induced after a sufficiently large birational base change $`Y^{}Y`$. By Theorem 4.5, the moduli $``$-b-divisor $`𝐌(f)=𝐌(f_0)`$ satisfies (d) once $`Y^{}`$ dominates a certain resolution of $`Y`$. Also, (e) holds once $`f^{}`$ dominates a flattening of $`f`$, and (b) follows from Hironaka’s embedded resolution of singularities.

Step 3: There exists a effective $``$-divisor $`\mathrm{\Delta }`$ on $`Y^{}`$ such that $`(Y^{},\mathrm{\Delta })`$ is a log variety with Kawamata log terminal singularities, $`K_Y^{}+\mathrm{\Delta }`$ has a Fujita decomposition and $`\overline{K}_{}f_{}^{}{}_{}{}^{}(𝐏(K_Y^{}+\mathrm{\Delta }))`$.

Indeed, the parabolic fiber space $`f^{}`$ induces an lc-trivial fibration $`(X^{},B_X^{})Y^{}`$, with associated discriminant divisor $`B_Y^{}`$. We have

$$K_X^{}+B_X^{}+\frac{1}{b}(\phi )=f_{}^{}{}_{}{}^{}(K_Y^{}+B_Y^{}+𝐌_Y^{}).$$

It is clear that $`B_Y^{}`$ is effective, $`B_Y^{}=0`$ and $`\mathrm{Supp}(B_Y^{})\mathrm{\Sigma }`$. Therefore $`(Y^{},B_Y^{})`$ is a log variety with Kawamata log terminal singularities. By (d), there exists an effective $``$-divisor $`\mathrm{\Delta }`$ on $`Y^{}`$ such that $`(Y^{},\mathrm{\Delta })`$ is a log variety with Kawamata log terminal singularities, and $`\mathrm{\Delta }_{}B_Y^{}+𝐌_Y^{}`$. In particular,

$$K_X^{}+B_X^{}_{}f_{}^{}{}_{}{}^{}(K_Y^{}+\mathrm{\Delta }).$$

Let $`\mu ^{}K=K_X^{}A`$ and let $`B_X^{}=E^+E^{}`$ be the decomposition into positive and negative parts. It is clear that $`A`$ is effective and exceptional over $`X`$, and $`AE^{}`$ is vertical on $`Y`$. Thus there exist effective $``$-divisors $`A^{}A`$ and $`E^{}E^{}`$ such that $`AE^{}=A^{}E^{}`$ and $`E^{}`$ is vertical and supports no fibers over codimension one points of $`Y^{}`$. In particular,

$$\mu ^{}K+A^{}+E^+_{}f_{}^{}{}_{}{}^{}(K_Y^{}+\mathrm{\Delta })+E^{}.$$

By (e), the left hand side has a Fujita decomposition, with semi-positive part $`\overline{K}`$. Proposition 3.3 applies, hence $`K_Y^{}+\mathrm{\Delta }`$ has a Fujita decomposition and and $`\overline{K}_{}f_{}^{}{}_{}{}^{}(𝐏(K_Y^{}+\mathrm{\Delta }))`$.

Step 4: From the LMMP and Abundance applied to the log variety $`(Y^{},\mathrm{\Delta })`$, the semi-positive part of $`K_Y^{}+\mathrm{\Delta }`$ is b-semi-ample. Therefore $`\overline{K}`$ is b-semi-ample, that is $`K`$ is a semi-ample $``$-divisor. ∎

## 6. Maximal nef dimension which are not big

We prove Theorem 0.3 in this section. We fix the notation: $`X`$ is a smooth projective surface and $`D`$ is a nef Cartier divisor which has maximal nef dimension, but it is not big. We denote by $`K`$ the canonical divisor of $`X`$.

###### Proposition 6.1.

The following hold:

* $`\kappa (X,D)0`$, $`\nu (X,D)=1`$.
* $`DK0`$.
* If $`DK=0`$, one of the following holds:

+ $`\kappa (X,D)=\mathrm{}`$ and $`X`$ is birational to $`_C()`$, where $`C`$ is a non-rational curve.
    + $`\kappa (X,D)=0`$ and $`X`$ is either a rational surface, or an elliptic ruled surface.
* Assume $`DK=0`$ and $`K^20`$. Then $`D`$ is algebraically equivalent to an effective divisor.

###### Proof.

Since $`D`$ cannot be good, (1) holds. We have

$$\chi (X,mD)=\frac{DK}{2}m+\chi (𝒪_X).$$

Since $`\nu (X,D)>0`$, $`h^2(mD)=h^0(KmD)=0`$ for $`m0`$.

(2) If $`DK<0`$, then $`\kappa (X,D)1`$. This contradicts (1).

(3) Assume $`DK=0`$. In particular, $`\kappa (X)0`$. Indeed, let $`L`$ be a divisor such that $`DL=0`$. Since $`D`$ is nef, $`D`$ is orthogonal on the irreducible components of all divisors in $`|mL|,m0`$. Since $`D`$ is orthogonal on at most a countable number of curves, $`\kappa (X,L)0`$.

Assume $`\kappa (X)=0`$. Let $`\sigma :XX^{}`$ be the birational contraction to a minimal model. Since $`K_X^{}_{}0`$, $`K_{}E`$ where $`E`$ is effective and $`\mathrm{Supp}(E)=\mathrm{Exc}(\sigma )`$. Since $`DK=0`$, $`D`$ is orthogonal on each exceptional divisor, hence $`D=\sigma ^{}(D_X^{})`$. Thus we may assume $`X`$ is a minimal model. After an étale cover, $`X`$ is an Abelian surface or a $`K3`$ surface. If $`X`$ is an Abelian surface, $`D`$ is big by the same argument as in \[20, Proposition 1.4\]. Contradiction. If $`X`$ is a $`K3`$ surface, $`h^0(X,mD)=h^1(X,mD)+2`$ by Riemann-Roch, hence $`\kappa (X,D)1`$. Contradiction.

Therefore $`\kappa (X)=\mathrm{}`$. Riemann-Roch gives

$$h^0(X,mD)=h^1(X,mD)+1q(X),m1$$

If $`q(X)=0`$, then $`h^0(D)>0`$. We are in case (b), and the rest of the claim is well known (see ). Assume $`q(X)>0`$. Then there exists a birational contraction $`XX^{}=_C(E)`$, with $`q(X)=g(C)1`$. We are in case (a).

(4) If $`q(X)=0`$, $`|D|\mathrm{}`$ by Riemann-Roch. Assume $`q(X)>0`$. There exists a birational contraction $`XX^{}=_C(E)`$, with $`q(X)=g(C)`$. Since $`0K_X^2K_X^{}^2=8(1q(X))0`$, we infer that $`X=_C()`$ and $`C`$ is an elliptic curve, i.e. $`q(X)=1`$.

If $`h^1(D+F_tF_0)>0`$ for some $`tC`$, then $`h^0(D+F_tF_0)>0`$ by Riemann-Roch. Assume $`h^1(D+F_tF_0)=0`$ for every $`tC`$. Since $`D`$ is of maximal nef dimension, $`DF_0>0`$. Therefore $`h^0(F_0,D|_{F_0})>0`$. By , Proposition 1.5, $`D`$ is algebraically equivalent to an effective divisor. ∎

###### Theorem 6.2.

 In the case (3b) above, assume moreover that $`D`$ is effective and $`DC>0`$ for every $`(1)`$-curve $`C`$ of $`X`$. Then the pair $`(X,D)`$ is classified as follows:

* $`X`$ is a rational surface such that $`K`$ is nef and $`K^2=0`$:

$$\kappa (X,K)=0,\nu (X,K)=1,n(X,K)=2.$$

There exists a connected effective cycle $`n_iC_i|K|`$ such that the greatest common divisor of the $`n_i`$’s is $`1`$. Also, $`D=mn_iC_i`$ for some positive integer $`m`$.
* $`X=_C()`$ is a geometrically ruled surface over an elliptic curve $`C`$, of type $`II_c`$ or $`II_c^{}`$ in Sakai’s classification table:

+ $`=𝒪_C𝒪_C(d)`$ with $`d\mathrm{Pic}^0(C)`$ non-torsion. Let $`C^{}`$ be the section with $`C^{}C_0\pi ^{}d`$. Then $`K+C_0+C^{}=0`$ and $`D=d_0C_0+d^{}C^{}`$.
    + $``$ is an indecomposable extension of $`𝒪_C`$ by $`𝒪_C`$, $`K+2C_0=0`$ and $`D=d_0C_0`$.

###### Proof.

(of Theorem 0.3) We contract all $`(1)`$-curves on which $`D`$ is numerically trivial: we have a birational contraction $`f:XY`$ such that $`D=f^{}(D_Y)`$ and $`A=Kf^{}(K_Y)`$ is effective, exceptional on $`Y`$. In particular,

$$\kappa (X,K+tD)=\kappa (Y,K_Y+tD_Y)\text{ for }t.$$

By construction, $`D_Y`$ is positive on every $`K_Y`$-negative extremal ray of $`Y`$. Note that $`Y`$ is not a Del Pezzo surface: otherwise $`D_Y`$ is semi-ample, hence good, by the Base Point Free Theorem. Therefore $`K_YR1`$ for every $`K_Y`$-negative extremal ray $`R`$ of $`Y`$. Moreover, $`D_YR1`$ since $`D_Y`$ is Cartier. Therefore $`K_Y+tD_Y`$ is nef for $`t2`$. In particular,

$$(K_Y+tD_Y)^2=K_Y^2+2(K_YD_Y)t+(D_Y^2)t^20\text{ for }t2.$$

Therefore either $`(K_Y+tD_Y)^2>0`$ for $`t>2`$ (case (1)), or $`K_Y^2=K_YD_Y=D_Y^2=0`$. Assume the latter holds. By Theorem 6.1.(4), $`D_Y`$ is algebraically equivalent to an effective divisor $`D^{}`$. The pairs $`(Y,D^{})`$ are classified by Theorem 6.2. Exactly one of the following holds:

* $`Y`$ is a rational surface and there exists $`m`$ such that $`K_Y+\frac{1}{m}D_Y0`$.
* $`Y=_C()`$, where $`C`$ is an elliptic curve and $`\mathrm{deg}()=0`$, and $`K_Y+tD_Y0`$ for some $`0<t2`$.


text:
# A spin-polarised first principles study of short dangling bond wires on Si(001)

## 1 Introduction

With the continuing drive to further miniaturize microelectronics and develop realistic nanoelectronic devices, there is a great deal of interest in the atomic and electronic properties of atomic scale devices and the change in behaviour at this scale. One prototypical model for an atomic scale wire is the dangling bond wire, which is formed by removing a line of hydrogen atoms from one side of a dimer row on a hydrogenated Si(001) surface with a STM tip. The atomic structure of a length four DB wire is shown in Fig. 1. We present electronic structure calculations designed to investigate the atomic and electronic structure of short, finite dangling bond wires, and show that for these wires there is a marked difference between wires with odd and even numbers of atoms.

The infinite dangling bond wire undergoes a Peierls transition, with alternate atoms displacing up and down together with charge transferring from the down atoms to the up atoms. Finite wires should undergo a Jahn-Teller distortion (since Peierls distortions only apply to infinite one-dimensional systems), and there is good STM evidence that this occurs, although the exact mechanism of the distortion has recently been contested. Conduction in these one-dimensional systems is expected to involve polaronic effects, and it has been shown theoretically that injection of charge into the dangling bond wire results in formation of polarons, which are highly mobile despite their localisation. We also expect soliton effects, which we have investigated elsewhere.

We have performed calculations within density functional theory (DFT) using spin polarisation in the generalized-gradient approximation (GGA), implemented with pseudopotentials and a plane-wave basis set. We have calculated the atomic and electronic structure of wires from two to five atoms long. It is important to note that the odd-length wires have an unpaired electron, and thus the use of spin polarisation is vitally important (and has a large effect on the results, as discussed below).

There has been previous modelling work on this system, but none of this work has considered the importance or effect of spin polarisation. Bowler and Fisher and Cho & Kleinman considered flat and infinite wires with LDA and GGA respectively, and found the relative displacement of up and down atoms to be 0.67 Åand 0.74 Årespectively. Watanabe et al. considered infinite DB wires of different types (and their interaction with Ga), while Hitosugi et al. considered the same finite wires that we model in this paper. They compared the simulation results to STM images of the wires, finding qualitative agreement: the length 3 DB wire shows corrugation of $`0.15`$ Å in STM, while their calculations find a corrugation of $`0.50`$ Å. We will show below that agreement between simulations and observations is improved enormously by the inclusion of spin polarisation in the calculation.

The rest of the paper is organised as follows: in the next section, we present details of the computational procedure that we used; we then present the results of our modelling for the DB wires; and finally we present our conclusions.

## 2 Computational Details

We performed DFT calculations using the PW91 GGA functional for exchange and correlation, both with and without spin-polarisation. We used the VASP code, with ultrasoft pseudopotentials, a plane wave cutoff of 200 eV and a 2$`\times `$2$`\times `$1 Monkhorst-Pack grid of k-points; these parameters give good energy and force convergence. The unit cell was 8 dimers long, one dimer row wide and six layers deep, with the bottom layer of atoms constrained to remain in bulk-like positions and terminated with hydrogen, giving a total of 136-144 atoms (going from an infinite wire to a totally hydrogenated surface). Calculations on even length wires (including the 8 atom cell used for the infinite wire) using spin-polarisation were constrained to a total magnetic moment of zero. While odd length wires should be only correctly be modelled with spin polarisation, we performed non-spin polarised calculations for comparison purposes (similarly, the spin polarised calculations of even length wires were run for comparison).

## 3 Results

The energetics for DB wires of lengths 2, 3, 4, 5 and an infinite wire, found both with and without spin polarisation, are presented in Table 1. This shows that the lowest energy structures (which will be analysed in detail below) for even length wires are found without spin polarisation and for odd length wires are found with spin polarisation, as might be expected.

The displacement patterns of atoms in these wires are given in Table 2 for spin polarised calculations, and Table 3 for non-spin polarised calculations. The displacements are significantly larger without spin polarisation than with spin polarisation, and this agrees with experimental results. STM measurements of short and long wires find a relative displacement from up to down atoms of $`0.6`$ Å in a 13 atom long wire, and 0.18 Å in short wires. When considering STM measurements, particularly of semiconductor surfaces, one has to take into account the fact that there may well be contributions to measured heights from electronic as well as geometric effects. In the present situation, there are two factors that give us confidence that the height measured by STM linescans is the true height: first, the energies of the top-most filled states for both up and down spins, which contribute strongly to the observed features, differ in energy by only 0.01 eV (i.e. a negligible amount); second, the images are taken at a large bias voltage (-2 V) where any remaining electronic effects would be largely washed out in STM line scans. With the exception of the length four wire (which will be discussed below), the simulated short wire displacements in Table 2 for length three and five wires match extremely well with the measured displacements. The previous modelling of these systems found displacements of $`0.5`$ Å, which are a factor of four larger than the measured values, and resemble non-spin polarised calculations. We also note that our infinite wire without spin polarisation matches the long wire displacements very well.

The length four wire leaves some questions to be answered. The lowest energy is found without spin polarisation, as expected, but this has displacements from atom to atom of $`0.6`$ Å, compared to experimental values of $`0.1`$ Å. However, a length four wire will have two different forms, DUDU and UDUD, as well as soliton-like excitations such as UDDU (which we confirmed as existing, and being only 0.07 eV less stable than the ground state) which suggests that the STM images are likely to be measuring an average of all these states, leading to the apparent discrepancy. A similar mechanism has been proposed before, though without the UDDU calculation.

Plots of spin difference for wires of length two, three, four and five are shown in Fig. 2. As expected the results of spin-polarised calculations for odd-length wires show a strong spin Peierls effect with alternation between adjacent atoms. However there is only a negligible spin Peierls effect in even-length wire, suggesting that the energetic balance between spin difference and lattice distortion is delicate. We note that if the net spin zero constraint is removed, an up-up spin state totalling just more than 1 appears in length 2 and length 4, that are respectively just 7 and 90 meV more stable.

## 4 Conclusions

In this paper we have presented the results of DFT-GGA simulations of finite length dangling bond wires on the Si(001)-(2x1) surface. We have found that for odd length wires, a spin polarised state with relatively small displacements ($`0.13`$ Å) of the atoms is most stable. These displacements are in good agreement with those reported from STM observations that are in the order of 0.18 Å. These results contrast with both our own non-spin polarised simulations and those reported previously that give displacements in the order of 0.5 Å.

In contrast, for even length (and infinite periodic) wires, a non-spin polarised state is the most stable. The relative displacement of wire atoms increases strongly as a function of wire length, from 0.02 Å for length 2 to $`0.6`$ Å for length 4 to $`0.8`$ Å for an infinite wire. This is in good qualitative agreement with STM observations which range from 0.18 Å for short wires to $`0.6`$ Å in a 13 atom long wire. However, the difference between experimental and simulated displacements is marked for length 4 wires.

We speculate that this disparity between STM measurements and simulations results from averaging of a number of states in STM measurements. As well as the perfectly ordered UDUD and DUDU wires, we have shown that solition-containing states are situated at energies very close to the ground state. Dynamical processes may result in a mixture of these being measured by the STM process. Further dynamic simulation of the system and of the interaction between the surface and STM tip may clarify the situation.

We conclude that accurate modelling of finite length dangling-bond wires requires the use of spin-polarised methods for odd length systems and non-spin polarised approaches are suitable for even length systems. We speculate that, given appropriate conditions, spin-polarisation in such systems might be observable by spin-polarised STM.