text:
# Photometric Abundances for G-Dwarfs: A Cautionary Tale

## 1 INTRODUCTION

The Hipparcos (Perryman et al., 1997) era in stellar astronomy has produced a revolution in our ability to define the evolutionary state of large numbers of stars in a wide array of stellar classes and subclasses. The capability exists to define reliably the distance and tangential velocity of thousands of stars and place them, with a high degree of accuracy, at the appropriate location in some form of color-magnitude diagram (CMD). The translation of the CMD location into a point on an evolutionary track for a star of a given mass requires information external to the Hipparcos survey, in particular, the conversion between the observational and the theoretical plane that depends, in part, on the metallicity of the star.

This quantum leap in the quality and quantity of data supplied by Hipparcos has generated a tremendous gap between analyses based on these data as opposed to the more traditional, ground-based observations. A prime example is presented by stellar spectroscopy. Though low-resolution spectroscopic catalogs such as the Michigan Catalog (Houk & Cowley, 1975; Houk, 1978, 1982; Houk & Smith-Moore, 1988; Houk & Swift, 1999) compare favorably to the space-based sample in number, high-resolution, spectroscopic catalogs listing abundances, e.g. Cayrel de Strobel et al. (2001), contain only a few thousand stars of mixed range and reliability. In the absence of a spectroscopic equivalent of Hipparcos, investigators have used a variety of approaches to fill the void, the most common being analysis of photometric indices. Of the many photometric systems available, arguably the most valuable and most used for large-scale studies is the Strömgren $`uvby`$ system. The intermediate-band filters of the system have been selected to disentangle the overlapping effects of varying temperature, metallicity, and surface gravity and, over the last 35 years, the indices have been calibrated to supply information on stars over the entire range in temperature, luminosity, and abundance. Moreover, the photometric sample numbers over 60,000 stars and is currently available on a uniform system via the efforts of Hauck & Mermilliod (1998). Though composite catalogs can often be of questionable value due to the inadequate nature of the transformations among different observers, the catalog of Hauck & Mermilliod (1998) is dominated by the extraordinary sample collected over the last 20 years by Olsen (1983, 1984, 1993, 1994) and others (e.g., Schuster & Nissen, 1988; Schuster et al., 1993), often using the same instrumentation and reduction procedures. Thus, the transformation corrections among the various published catalogs are small to negligible.

For stellar population investigations of the solar neighborhood, $`uvby`$ photometry has long been a mainstay, with an emphasis on stars of spectral type A through early G. Because the $`c_1`$ index supplies a measure of $`M_V`$, it permits a determination of the location of the star in the CMD and, in combination with the metallicity via $`m_1`$ and temperature via $`by`$ or H$`\beta `$, an age through comparison with appropriate isochrones (Twarog, 1980; Meusinger et al., 1991). With the availability of Hipparcos parallaxes to determine $`M_V`$, the role of the $`uvby`$ system has shifted to one of supplying internally consistent abundances, while the spectral range of interest has moved redder, to stars of type late G and early K. A few of the recent examples of the use of the system may be found in Laughlin (2000); Rocha-Pinto et al. (2000); Haywood (2001); Feltzing et al. (2001); Reid (2002). As invariably happens when new data open up previously unexplored avenues of research, the analyses lead to contradictions with earlier work and with each other; examination of the citations noted above prove that the $`Hipparcos`$ data analyses are no exception. In evaluating such contradictory evidence, it is crucial to isolate the real effects of galactic and stellar evolution from the artifacts of the technique. The purpose of this paper is not to review the strengths and weaknesses of the many recent solar neighborhood investigations tied to $`uvby`$ photometry. Our purpose is to highlight an inherent problem in the $`uvby`$ metallicity calibration for disk G and K stars, a calibration that is being used with increasing frequency in such studies.

In Sec. 2, we will present the evidence that a problem does, in fact, exist. In Sec. 3, we track down the source of the discrepancy, while investigating its role in population studies in Sec. 4. Sec. 5 provides a summary of our conclusions.

## 2 The Problem

Over the last 15 years, we have been involved in the development of a photometric system known as Caby photometry. The Caby system represents an extension of the traditional four-color, $`uvby`$ intermediate-band photometric system to a fifth filter centered on the H and K lines of Ca II. Details of the filter definition and design as well as the fundamental standards may be found in Anthony-Twarog et al. (1991) while an extensive catalog of stars observed on the system and tied to the $`by`$ scale of Olsen (1993) may be found in Twarog & Anthony-Twarog (1995). The filter was designed initially with metal-deficient stars in mind, as demonstrated by numerous applications to date on normal field stars (Anthony-Twarog et al., 1991, 1992; Anthony-Twarog & Twarog, 1998; Anthony-Twarog et al., 2000), clusters (Anthony-Twarog et al., 1995; Rey et al., 2000), and variables (Baird, 1996; Hintz et al., 1998). Metallicity calibrations have been produced for both the metal-deficient giants (Anthony-Twarog & Twarog, 1998) and metal-deficient dwarfs (Anthony-Twarog et al., 2000), but preliminary analysis indicated that for dwarfs hotter than the sun, the $`hk`$ index, defined as (Ca-b)-(b-y), remains metallicity sensitive for stars of solar abundance or higher (Twarog & Anthony-Twarog, 1995), a result consistent with the theoretical models of Soon et al. (1993). Because of the high metallicity of the Hyades relative to the typical star in the field of the solar neighborhood, observations of this cluster were obtained along with the field stars as a means of testing this prediction.

In the course of analyzing a sample of over 100 Hyades dwarfs extending to spectral type of late K, it was noted that the cooler dwarfs in the Hyades occupied an unexpected location in the hk, b-y diagram. The data imply that higher metallicity shifts the Hyades relation to $`lower`$ $`hk`$ at a given $`by`$ relative to the average disk star, i.e., the Hyades stars formed an $`upper`$ bound in the figure rather than a lower bound (Anthony-Twarog et al., 2002). As a test of the metallicity option, the stars located above the Hyades in the two-color relation were identified and a check made for any published abundance information, photometric or spectroscopic. In the course of this search, it became apparent that a serious deficiency of stars with solar metallicity or higher exists among the cool stars in the published $`uvby`$ catalogs. The source of this problem emerged when we attempted a differential comparison of the photometric indices of the stars directly with those of the Hyades dwarfs of the $`uvbyCa`$ system.

To illustrate the problem, we make use of the $`uvby`$ data for two clusters, Hyades and Praesepe, with abundances above solar as measured via spectroscopy (e.g., Boesgaard, 1989; Friel & Boesgaard, 1992) and photometry (e.g., Nissen, 1988; Twarog et al., 1997)). The $`uvby`$ photometric data for the Hyades come from Olsen (1993, 1994) while those of Praesepe come from Reglero & Fabregat (1991). Comparison of 16 stars common to Olsen (1993, 1994) and Reglero et al. (1992) for the Hyades produced modest offsets between the two photometric systems. The average differences among the various indices, in the sense (OLS - REG), are +0.0199 $`\pm `$ 0.0259, +0.0079 $`\pm `$ 0.0061, –0.0078 $`\pm `$ 0.0060, and +0.0135 $`\pm `$ 0.0110 for $`V`$, $`by`$, $`m_1`$, and $`c_1`$, respectively. Errors quoted are standard errors of the mean. Because there is no direct means of comparing the Praesepe data of (Reglero & Fabregat, 1991) to that of Olsen (1993, 1994), we will adopt the offsets from the Hyades comparison as representative of the Praesepe photometry. The cluster data were then adjusted to the system of Schuster & Nissen (1988) using the transformation relations derived by Olsen (1993). It should be emphasized in all cases over the color range of interest, $`by`$ between 0.39 and 0.59, the corrections are small and cannot be the source of the discrepancy. The cluster data are then processed through the metallicity calibration for G dwarfs as derived in Schuster & Nissen (1989), the calibration currently adopted in most photometric analyses. The resulting abundances, \[Fe/H\], are plotted in Fig. 1 as a function of $`by`$ for the Hyades (filled circles) and Praesepe (open circles). Observations of the same Hyades star from two different catalogs were treated as independent data and plotted as separate points.

For stars hotter than $`by`$ = 0.47, most stars scatter between \[Fe/H\] = 0 and +0.2, indicative of the expected supersolar metallicity for stars in these clusters. A more detailed analysis shows that there is weak evidence for a smooth color dependence in the abundances, starting at \[Fe/H\] = 0.0 for the bluest stars, the cooler F dwarfs, and rising above +0.13 at $`by`$ = 0.46. For stars redder than $`by`$ = 0.47, there is a systematic decline in the calculated \[Fe/H\], reaching a minimum between \[Fe/H\] = –0.2 and –0.3 at $`by`$ = 0.52 to 0.53, then rising rapidly toward +0.2 for stars at the cool limit of the calibration. The fact that the pattern is the same for two clusters of the same \[Fe/H\] observed independently by two different groups ensures that this is not a problem tied to a systematic error in the photometry.

Though the photometry itself may not be the issue, perhaps the clusters, both metal-rich and moderately young, suffer from some form of anomaly which distinguishes them from the typical field star of the same \[Fe/H\] and temperature. An example of such an effect which immediately comes to mind is the aptly named Hyades anomaly (e.g., Nissen, 1988; Dobson, 1990; Reglero et al., 1992; Joner & Taylor, 1995). To test this possibility, we have processed the two primary, G-star $`uvby`$ catalogs (Olsen, 1993, 1994) through the same metallicity calibration, after applying adjustments for offsets relative to Schuster & Nissen (1988). The catalogs are treated separately because they emphasize different temperature ranges and are constructed using different selection criteria. The metallicity distribution as a function of color is illustrated for Olsen (1993) in Fig. 2a and for Olsen (1994) in Fig. 2b. Though the catalogs are not composed of a random sample of the cooler stars in the solar neighborhood due to biases imposed by the spectral classification selection and apparent magnitude limits, there is a broad range in \[Fe/H\] at all colors. The striking element common to both samples is the decline in the number of stars with \[Fe/H\] greater than 0.0 for $`by`$ greater than 0.49. The only difference of note in comparison with the cluster data is that the decline in the distribution is triggered at a marginally redder color than found with the clusters, a point we will return to in Sec. 4.

Though it appears that a problem exists within the G-star calibration, its source is less obvious. We emphasize that by the source of the discrepancy, we are not referring to the explicit reason why the error was included in the original calibration. It is a trivial point to assume that when a calibration of this type exhibits discrepancies, the origin of the error can be traced back to some combination of photometric errors, spectroscopic abundance errors, or a sample size inadequate to cover the parameter space of interest. The sample used by Schuster & Nissen (1989) is no exception in that, despite the explicit statement that the abundance calibrations were appropriate between $`by`$ = 0.38 and 0.59 up to \[Fe/H\] = +0.4, the sample is heavily weighted toward stars of halo metallicity.

By source of the discrepancy, we instead refer to the term(s) in the calibration relation that are inadequately or inappropriately sensitive to the changes in the stellar parameters, producing abundances that are not representative of the star. The rationale for this search is that it isn’t enough to simply state that the abundances for some stars will be in error. If the errors are coupled to a specific photometric index, the size of the deviation may be coupled to a fundamental property of the star and lead to significant biases within samples chosen on the basis of photometry. Since the G-star calibration is being applied to extended samples for stellar populations studies, as discussed in Sec. 4, it is crucial to know which indices are primarily responsible for the discrepancy.

In the traditional approach to metallicity calibration with the $`uvby`$ system, a metallicity index is derived by determining the difference between the observed $`m_1`$ index of a star and the value on a standard relation at the same temperature as defined by a color index such as $`by`$ or H$`\beta `$ (Crawford, 1975; Olsen, 1984). The value of $`\delta `$$`m_1`$ is then transformed to \[Fe/H\] using some functional form which includes the potential secondary effects of temperature and surface gravity variation. Schuster & Nissen (1989) use the actual indices, $`by`$, $`m_1`$, and $`c_1`$, rather than differential terms, and an extensive set of polynomial dependences, including cross-terms among the different indices. Because of the extensive list of terms, some of which involve quadratics, the coefficients of each term can be large. The result is that the final value of \[Fe/H\] for a star is often obtained by taking differences among comparably large terms, the net sum of the small differentials resulting in an \[Fe/H\] value between +0.5 and –3.0. It must be emphasized that this approach should lead to a calibration as good as if not better than that developed by the simpler, traditional differential technique, and the tests of the final calibration by Schuster & Nissen (1989) seem to bear that out. ¿From the standpoint of a user, the one weakness of the calibration is the difficulty in deciding the degree to which variations among the different stellar parameters - temperature, surface gravity, and metallicity - influence the final photometric abundance through the various indices. Disentangling the effects of the various terms in the calibration will be the focus of next section.

## 3 The Source of the Anomaly

If there are weaknesses with the G-star calibration, one might assume that the need exists for a full-scale recalibration of the metallicity function over the entire cool star range at all \[Fe/H\]. Though clearly desirable, it isn’t necessary for the purposes of this investigation and, in fact, is not be feasible with the spectroscopic sample available today. From the cluster data discussed above, the field star data of Fig. 2, and tests of the calibration from spectroscopic comparisons (e.g., Edvardsson et al., 1993), with minor modifications discussed below, the relation appears to work reasonably well for the hotter stars, i.e., $`by`$ less than 0.47, at all \[Fe/H\], though there is a modest color dependence to the zero point of the abundances even among the hotter stars. The issue is the source of the discrepancy among the stars in the cooler half of the calibration range, the late G and early K type stars with \[Fe/H\] approximately solar or higher. Despite a number of investigations of dwarf stars over the last decade, the number of cooler G and hotter K dwarfs of approximately solar abundance with spectroscopic abundance determinations remains scant; most surveys have concentrated on stars of lower metallicity within the old disk and/or halo, as did the original photometric study by Schuster & Nissen (1989). Moreover, in most spectroscopic studies, the number of stars surveyed remains small, leading to difficulties in ensuring that the abundances obtained from one analysis are on the same system as that of another. For this investigation, the best, internally consistent, spectroscopic sample of significant size for which $`uvby`$ data are available comes from Favata et al. (1997).

Following the approach adopted in many of the recent studies, the 91 stars of Favata et al. (1997) were checked against the $`uvby`$ catalog of Hauck & Mermilliod (1998), providing photometry for 35 stars between $`by`$ = 0.38 and 0.60. This photometry was then adjusted to the system of Schuster & Nissen (1988) using the offsets of Olsen (1993) since the majority of the composite photometry is based upon the work of Olsen (1983, 1984, 1993, 1994). The sample of 35 stars was divided into 2 groups with a boundary at $`by`$ = 0.47; 23 stars fell within the hotter regime while 12 defined the cool subset. The photometric abundances are plotted as a function of the spectroscopic values in Fig. 3, where the hotter stars are open squares and the cool stars are filled. The difference in slope between the two data samples is obvious. A linear fit for the hotter stars produces the relation $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$ = 0.85 $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{spec}}`$ \+ 0.02, identical within the uncertainties with the trends found by Alonso et al. (1996) and Haywood (2001). In contrast, the 12 cooler dwarfs define a relation $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$ = 0.39 $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{spec}}`$ – 0.19, with very small scatter. If the small sample of cooler dwarfs is representative of the general population, the sharp changes seen in the distributions of Figs. 1 and 2 are not merely the product of a flaw in the zero-point of the metallicity calibration with increasing color, but are due in large part to a serious error in the slope.

If there is a significant problem with the G-star calibration that goes beyond an issue with the zero point, the source of the error remains hidden within the functional form of the metallicity calibration. To gain some insight into which of the variables may hold the key, we plot in Fig. 4 the correlation of spectroscopic \[Fe/H\] (open stars) and photometric \[Fe/H\] (filled squares) with $`m_1`$ for the 12 cooler stars in Fig. 3. Other than the predictable fact that the photometric abundances cover a more modest range in \[Fe/H\], there is no significant difference between the patterns exhibited by the data as a function of $`m_1`$. There is also little correlation between \[Fe/H\] and $`m_1`$, implying that, other than increasing the scatter, random variations in $`m_1`$ are unlikely to propagate through the G-star calibration to produce the correlated deviations with \[Fe/H\] seen in Fig. 3. In Fig. 5, we repeat the same exercise for $`c_1`$. The difference is striking. For both abundance estimates, increasing \[Fe/H\] is highly correlated with increased $`c_1`$. In fact, for the photometric values, $`c_1`$ alone provides an excellent indicator of \[Fe/H\]. We emphasize that this trend is not an artifact of the small sample. We have repeated the exercise for the $`uvby`$ catalogs of Olsen (1993, 1994) and find the same result for those samples, reflecting the result that the G-star calibration has a strong dependence on $`c_1`$, in contrast with the results for hotter dwarfs in the field (Crawford, 1975; Schuster & Nissen, 1989; Edvardsson et al., 1993) or in clusters with turnoffs in the F star range (Twarog, 1983; Nissen et al., 1987; Anthony-Twarog & Twarog, 1987). What Fig. 5 indicates is that the size of the dependence of \[Fe/H\] on changes in $`c_1`$ for the cooler star metallicity calibration is too small. If the spectroscopic abundances of Fig. 5 and the linear relations of Fig. 3 are correct, for cool dwarfs near solar abundance the variation of \[Fe/H\] with $`c_1`$ should be approximately doubled.

## 4 The Impact

Before discussing the specific role of the calibration error in solar neighborhood stellar analyses, a more general issue is the relevance of the G-star calibration within such studies. As noted earlier, the original intent of the Schuster & Nissen (1989) paper was heavily weighted toward stars of lower metallicity, and the long term history of the application of the F and G dwarf calibrations bears out this view. The use of the calibration for stars of solar metallicity would appear to be pushing the limits of the viability of the technique. Errors should be expected and have been noted in every study that has made extensive use of the calibration. The approach taken in refining the G-star calibration to adjust for these deficiencies has been virtually identical in every case and mimics the procedure used to revise the F-star calibration by Edvardsson et al. (1993), as illustrated by the technique used in the construction of Fig. 3. Abundances are derived for stars using the original G-star calibration and compared with the updated spectroscopic data for the same stars. A linear transformation is derived that permits the photometric abundances to be translated to the spectroscopic system.

Such internal checks have formed the appropriate basis justifying the use of the original G-star calibration in every major study of the last two years (Rocha-Pinto et al., 2000; Laughlin, 2000; Haywood, 2001; Feltzing et al., 2001), and each study has corroborated the conclusion of the earlier work. With only a minor modification to the slope and/or zero point, the original G-dwarf metallicity calibration provides reliable relative metallicity estimates for stars over the entire color range and metallicity range. For stars near Hyades metallicity, the repeatedly calculated offset lies between 0.0 and +0.1 dex.

What Figs. 1 and 2, in conjunction with the analysis in Sec. 3, demonstrate is that no simple linear transformation or zero-point adjustment is capable of placing the stars within the G-dwarf range on an internally or externally correct metallicity scale. Moreover, the minor adjustments derived to date to modify the photometric abundances are totally inadequate. Though the hotter stars require offsets between 0.0 and +0.1 dex, the cooler half of the color range demands adjustments between +0.1 and +0.4 dex, the size of the offset being strongly dependent upon the color of the star. As with the original calibration, the failure to identify this problem lies with the dominance of the hotter dwarfs in the spectroscopic comparisons used to test and revise the calibration.

If the primary flaw in the G-star calibration lies with the $`c_1`$ dependence, how will this impact studies based in part upon a sample of such stars? Though the abundances of cooler stars will be systematically in error, the key question is whether or not the problem will affect all stars with equal severity. Unfortunately, the answer is no. The $`c_1`$ index for cooler stars has long been used as a means of separating dwarfs from giants and subgiants (Olsen, 1984; Pilachowski et al., 1993; Anthony-Twarog & Twarog, 1994), but these samples have involved stars of primarily halo and/or mixed \[Fe/H\]. To see the degree to which changes in luminosity alter the $`c_1`$ index at a fixed \[Fe/H\] comparable to the metallicity of the disk, we turn to the discussion of Twarog et al. (1999). This investigation includes an analysis of the distance to the LMC using the open cluster NGC 2420 as a link between the main sequence of the theoretical isochrones, as fixed by the solar neighborhood dwarfs (Twarog et al., 1999), and the LMC. The field stars with Hipparcos parallaxes were selected using the metallicity provided by the G-dwarf calibration under discussion and required to lie between \[Fe/H\] = –0.3 and –0.5, with an assumed cluster \[Fe/H\] of –0.4. By pure luck, the one region where the G-dwarf calibration overlaps with the spectroscopic in Fig. 3 is at \[Fe/H\] = –0.4, so the stars under consideration did, in the mean, have approximately the same \[Fe/H\] of –0.4. For the stars near $`by`$ = 0.5, the $`c_1`$, $`by`$ diagram allowed perfect separation of subgiants at the base of the giant branch from unevolved main sequence stars of the same color. A difference of 0.06 in $`c_1`$ translated into a difference of over two magnitudes in $`M_V`$, a less dramatic effect by a factor of two to three than found among halo stars (Pilachowski et al., 1993; Anthony-Twarog & Twarog, 1994), but readily detectable among disk field stars with precision photometry. Differences in $`c_1`$ significantly larger than this should imply a more evolved star, i.e., a giant, at a given color near solar \[Fe/H\].

Among cooler stars, two factors can generate significant changes in $`c_1`$. For unevolved stars at a given $`by`$, higher \[Fe/H\] leads to larger $`c_1`$. Second, at a given $`by`$, luminosity alters $`c_1`$ in that more evolved stars have larger $`c_1`$. The effect is not limited to subgiant versus dwarf; the $`c_1`$ index should also change as a star evolves away from the zero-age-main-sequence (ZAMS) with age. Though the latter effect is smaller, a modest evolutionary effect can mimic that of a metallicity change, and therein lies the problem. The weakness of the G-dwarf calibration is that it does not adjust the metallicity enough to account for the larger value of $`c_1`$ expected because of the higher \[Fe/H\]. However, if a star is significantly evolved away from the ZAMS, but still not a subgiant, the increased $`c_1`$ due to evolution could compensate for the inadequate size of the term in the calibration. Thus, one might expect that some metal-rich stars will be correctly identified as such as long as they are sufficiently evolved.

To test this possibility, we have run the catalogs of Olsen (1993, 1994) through the G-star calibration and selected those stars which have $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$ greater than 0.10 and $`by`$ greater than 0.45, a horizontal cut through the Figs. 2a and 2b. These stars were matched with the Hipparcos parallax catalog (Perryman et al., 1997). Any star with $`\sigma _\pi `$/$`\pi `$ less than 0.15 was adjusted for the Lutz-Kelker correction (Lutz & Kelker, 1973; Koen, 1992) and plotted on a CMD. It was assumed that the stars had no reddening. The result is shown in Fig. 6. Also shown is the main sequence for the Hyades using the composite sample constructed by Anthony-Twarog et al. (2002) and the absolute magnitudes of Perryman et al. (1998). Stars that exhibit any indication of multiplicity from the summary by de Bruijne et al. (2001) have been excluded.

The single-star main sequence (filled circles) of the cluster is extremely tightly defined. In contrast, the field stars from Olsen (1993) (open triangles) and Olsen (1994) (squares) extend over a wide range in absolute magnitude with a remarkable cutoff at $`by`$ = 0.485. The number of stars between $`by`$ = 0.49 and 0.57 is small, with a modest number reappearing at $`by`$ = 0.58. This peculiar distribution is a reflection of the calibration problem noted in Fig. 1, coupled with the selection biases of the samples and the red limit of the subgiant branch. Stars that are Hyades metallicity or higher have photometric abundances that are systematically underestimated among the cool stars. Only at the red limit of the G-star metallicity calibration ($`by`$ $``$ 0.58) does this effect weaken due to the curvature seen in Fig. 2. However, what is more important from the standpoint of this discussion is the nature of the stars that are picked as being metal-rich.

As one moves down the main sequence toward cooler temperatures, the field star distribution reaches an approximate limit in $`M_V`$; few stars are found fainter than $`M_V`$ = 5.5 until the cool limit of the sample is attained. This implies that between $`by`$ = 0.45 and 0.57, a star must be located in a CMD position increasingly above the unevolved/partially evolved main sequence of the Hyades. It is unlikely that the stars in this color range in Fig. 6 are located above the main sequence because they are binaries. Composites of two, almost identical, main sequence stars will shift the system about 0.7 mag above the main sequence, but will not significantly alter the color indices. Thus, a composite system will be affected by the photometric metallicity error to the same extent as a single star. The stars located between $`by`$ = 0.47 and 0.57 have survived the cut because of some combination of (a) very high metallicity, (b) evolution off the main sequence, and (c) photometric errors that scatter them into the high metallicity regime.

This point is clarified in Fig. 7, where the $`c_1`$, $`by`$ diagram for the stars in Fig. 6 is presented; the filled circles are the Hyades data of Olsen (1993, 1994) transferred to the same system as the field stars. Note that the scatter in Hyades $`c_1`$ is the primary source of the \[Fe/H\] scatter in Fig. 1. It is apparent that the two-color diagram is a reflection of the the CMD; the $`M_V`$ cut in Fig. 6 is translated into a diagonal cut in the $`c_1,by`$ diagram, an effect which disappears at the cool limit of the sample. What is surprising is the set of $`c_1`$ values for the seven stars between $`by`$ = 0.5 and 0.55. Despite the fact that these stars are positioned only 0.2 to 0.7 mag above the Hyades relation in the CMD, implying that they are not subgiants but main sequence stars, their $`c_1`$ indices place them 0.08 to 0.15 mag above the Hyades relation, classifying them photometrically as giants. Since they are not significantly evolved and the size of the difference in $`c_1`$ is too large to be caused by photometric error, either these stars suffer from some form of atmospheric anomaly that distorts their indices, or they are very metal rich.

The seven extreme stars are HD 7199, 24257, 77712, 87000, 100508, 122640, and 145675. Perhaps the most studied of these is HD 145675 (14 Her). This star has been the focus of a good deal of attention because of the discovery of planets around the system (Mayor et al., 1999), as well as confirmed, spectroscopic abundances that classify the star as super-metal-rich, with \[Fe/H\] above +0.3 (Taylor, 1996; Gonzalez et al., 1999). Its virtual twin, HD 75732, occupies the same areas of the CMD and the color-color diagram, but missed the cut in \[Fe/H\] because its photometric abundance is +0.09. For the remaining six stars, no additional information is available which might cast some light on their location in these figures. If HD 145675 is typical of this select group, its location in the CMD well above the Hyades main sequence is a consequence of some combination of the shift in the ZAMS to higher $`M_V`$ at a given $`by`$ due to an increase in \[Fe/H\] of between 0.3 and 0.4 dex relative to the Hyades and a greater degree of evolution. The increasing gap between the Hyades main sequence and the field stars starting at $`by`$ = 0.47 is likely to be a product of the growing discrepancy between the photometric and true abundance toward redder color, requiring an even higher intrinsic \[Fe/H\] and/or greater degree of evolution to meet the fixed cut in the photometric \[Fe/H\].

The luminosity effect on $`c_1`$ and, indirectly, on \[Fe/H\], provides a natural explanation for the bluer break point in the distribution for the cluster stars compared with the field (see Figs. 1 and 2). The cluster stars at a given color are in the same evolutionary state and only moderately metal rich. The field star sample includes stars significantly more metal rich than the Hyades, thus redder at a given temperature, and covering a range in evolutionary state from the unevolved main sequence to subgiants at the same color.

An approximate estimate of the significance of the calibration distortion on a sample selected for purposes of stellar population analysis may be obtained in the following way. For the Hyades stars with $`uvby`$ photometry as plotted in Fig. 1, a mean photometric \[Fe/H\] has been derived as a function of $`by`$ between 0.39 and 0.57. Assuming the error in the photometric abundance is purely a zero-point error in the calibration, an offset can be calculated as a function of $`by`$ to bring the mean photometric abundance in line with that adopted for the cluster as a whole, in this case, \[Fe/H\] = +0.125. This color-dependent offset is then applied to any star processed through the calibration. Since we have already demonstrated that the error lies in a combination of both the slope and zero-point of the calibration (see Fig. 3), this crude fix will only give a reasonable adjustment to stars more metal-rich than the Hyades, with the uncertainty increasing for more metal-rich stars.

The resulting metallicity histogram for stars from the catalogs of Olsen (1993, 1994) with photometric \[Fe/H\] above +0.2, higher than the adopted Hyades value of +0.125, is shown in Fig. 8, where the solid line is the distribution based upon the corrected \[Fe/H\] and the dashed line is the distribution based upon the uncorrected G-star calibration of (Schuster & Nissen, 1989). Such a sample would be appropriate in a search for metal-rich dwarfs to study as potential sources of planets, as exemplified by Laughlin (2000). We emphasize that no attempt has been made to remove spectroscopically peculiar stars, binaries, or spectroscopic giants in either sample. Our primary concern is the differential effect of the adjustment which clearly expands the sample of very metal-rich stars in both number and range. Moreover, the boundary of \[Fe/H\] = +0.2 is arbitrary; one could lower this to –0.1 and the pattern would remain the same. The source of the enhancement is shown in Fig. 9, where the samples of Fig. 8 are sorted by color. Superposed upon the bias in the original catalogs, which produces a decline in the number of stars redder than $`by`$ = 0.50, the metallicity adjustment leads to a significant number of high-metallicity stars at all colors, with the greatest enhancement at the red end of the distribution. Part of the decline in numbers at redder colors in both samples can also be attributed to the cool limit of the subgiant branch at higher \[Fe/H\]. Stars at the base of the giant branch will be selectively enhanced in number because they can be observed over a greater range in distance and because of potential effects on $`c_1`$ caused by evolution rather than metallicity.

## 5 Summary and Conclusions

Field star $`uvby`$ data from the high precision, photometric catalogs of Olsen (1993, 1994) and cluster photometry for the Hyades and Praesepe have been analyzed to test potential issues involving the G-star metallicity calibration of Schuster & Nissen (1989). The reliability of the photometric approach has taken on increasing importance in bridging the gap between the extensive sample of stars with reliable kinematic and distance information and the small to modest number with consistent abundance estimates.

The field star and cluster data tell the same story: for dwarf stars of mid-G to early K, the metallicity calibration systematically underestimates the metallicity of the more metal-rich stars in the solar neighborhood, with the size of the discrepancy increasing toward higher \[Fe/H\]. Among the hotter half of the sample, the linear relation between photometric and spectroscopic abundances is similar to what has been found in earlier analyses (Alonso et al., 1996; Haywood, 2001), but the cooler stars generate a linear relation that has half the slope of the hotter stars (see Fig. 3). It must be kept in mind at all times that while the reality of the discrepancy is obvious, the sample of stars that define the change in the linear relations is small. It should not be assumed that the problem can be corrected by simply subdividing stars into two color groups. The required adjustments may depend upon the slope, the zero-point, or both, and the relative contribution of either parameter may vary with $`by`$.

The source of the problem appears to lie with the metallicity dependence of the $`c_1`$ index. The reason for its long-standing survival in the calibration is best illustrated by comparison with the $`uvby`$ metallicity calibration for F stars. The most commonly adopted calibrations for the hotter dwarfs are those of Crawford (1975) and Schuster & Nissen (1989), modified in a modest way by Edvardsson et al. (1993). The F-dwarfs were a focus of the early work on age determination among solar neighborhood stars because they had the greatest potential for exhibiting large deviations from the ZAMS in an age range comparable to the lifetime of the disk, an important property given the need for precise determination of absolute luminosity from photometric or trigonometric methods. Thus, the sample of stars with available spectroscopic data in this temperature regime grew in response to the need to define the stellar abundances reliably, culminating in the extensive sample of Edvardsson et al. (1993). Other than modest adjustments introduced by changes in the spectroscopic abundance scale, the F-star calibrations have remained quite stable with excellent agreement among the various investigators. Repeated cross-checks with expanded samples have made errors of the type noted above difficult to sustain.

The second, more critical factor has been the availability of cluster photometry on the $`uvby`$ system. F-stars in a number of nearby open clusters were well within reach of traditional, photoelectric photometers and the changeover to CCD’s has expanded this option to even greater distance. While permitting a check on the metallicity calibrations via the chemically well-defined sample within a cluster, clusters of intermediate and older age gave direct tests of the impact of main sequence evolution on the metallicity calibration and the relationship between $`\delta `$$`c_1`$ and $`\delta `$$`M_V`$. Repeated observations of a large sample of clusters (e.g., Crawford & Barnes, 1970; Nissen et al., 1987; Anthony-Twarog & Twarog, 1987; Schuster & Nissen, 1988; Daniel et al., 1994) have confirmed the conclusion from field star data that the F-star $`m_1`$ metallicity calibration has little to no dependence on $`c_1`$. It must be emphasized that there is, at present, no evidence for any systematic difference between spectroscopic and photometric $`uvby`$ abundances for F-stars in the field or in clusters beyond those required by ongoing revisions in the spectroscopic scale.

In contrast, while the spectroscopic sample of G-dwarf abundances, particularly at solar metallicity and above is growing, it still remains modest and not always internally consistent. Though CCD photometry now places such observations within reach, the number of open clusters where the cool G and K-dwarf members have been observed on the $`uvby`$ system remains limited to a few nearby open clusters (Reglero & Fabregat, 1991; Reglero et al., 1992). The combination of these two factors is critical because the implication of our analysis is that, contrary to what is found for the hotter stars, the $`c_1`$ index for cooler dwarfs is strongly affected by variations in \[Fe/H\]. The rapid rise in sensitivity occurs near $`by`$ = 0.47, making more metal-rich dwarfs appear more evolved, i.e., have a higher $`c_1`$ index. The effect is so extreme that main sequence stars with metallicity well above the Hyades value are photometrically classified as giants, a secondary source of problems because the transformation between instrumental and standard indices for cooler stars is often dependent upon the luminosity classification of the star, as illustrated by the $`Caby`$ transformation in Twarog & Anthony-Twarog (1995). The absence of an extensive sample of cool dwarfs with spectroscopically determined abundances at all \[Fe/H\] covering varying degrees of evolution, particularly at the metal-rich, cooler end of the distribution, makes adequate determination of the impact of the metallicity effect on $`c_1`$ difficult, if not impossible. The plausibility of the color effect illustrated in Fig. 3 rests primarily upon its consistency with the unmistakable distortions of Figs. 1 and 2.

The effect of the calibration error in the $`uvby`$ system on abundance determination is straightforward, but caution is recommended in interpreting its impact on stellar population studies. Cool dwarfs of solar metallicity and above will have their abundances underestimated by a significant amount and many metal-rich dwarfs will be incorrectly excluded from study because they are photometrically classed as giants. However, metal-rich stars that are well-evolved off the main sequence or located in the subgiant region will see some partial correction to their photometric abundances due to evolutionary effects on $`c_1`$. The result could be that truly metal-rich evolved stars will be preferentially selected in surveys for metal-rich stars, while their unevolved counterparts are excluded. Since the evolutionary effect only partially corrects for the photometric underabundance, stars with parallaxes will find themselves positioned even farther above a ZAMS defined by their lower, photometric \[Fe/H\], leading to an excessively large age determination for stars already selected because they are, on average, older. Until a reliable means of disentangling the influence of luminosity and metallicity effects on $`c_1`$ indices is obtained, photometric $`uvby`$ abundances for cooler field stars, and stellar population analyses tied to them, should be regarded with skepticism.

The authors gratefully acknowledge the thoughtful comments and suggestions of the referee, Dr. Ken Yoss, which made the publication of this paper possible.


format: text

text:
# DETERMINISTIC RATCHETS: ROUTE TO DIFFUSIVE TRANSPORT

## I INTRODUCTION

Particles in an asymmetric potential can drift on average in one direction even when the time and space average of all applied macroscopic forces or gradients is zero. To achieve directed transport in such a device, called a ratchet, a time-correlated source of energy is required, for instance non-markovian external fluctuations (thermal ratchets ratchets ) or a time periodic drive (rocked ratchets bart ). In signal analysis notation, a ratchet can be regarded as a (random or periodic) signal rectifier. Rocked ratchets with massive particles exhibit strong inertial effects capable of reversing their current inertia . Moreover, inertial rocked ratchets are naturally subject to developing chaotic dynamics, the onset of which becomes detectable as thermal fluctuations are switched off jung ; mateos .

This class of devices, operated at zero noise level, may be assimilated to an asymmetric version of the damped-driven pendulum, a chaotic system investigated at depth in the Eighties huber -gollub . The dynamics of a massive particle in a cosine potential was reproduced in terms of a ”climbing-sine map” kapral : Running orbits, relevant to the rectification mechanism in a ratchet, can be either periodic or diffusive, depending on the value of the map control parameter (viz. the amplitude of the sine term). The phase-space portrait of the actual damped-driven pendulum was computed by Huberman et al. huber , who revealed the existence of delocalized strange attractors with an intricate structure on all scale, later recognized to be fractal objects gollub .

In this article we investigate the transport of unit mass particles in a ratchet potential subjected to a sinusoidal driving force $`A(t)`$ with angular frequency $`\mathrm{\Omega }`$ much smaller than the damping constant $`\gamma `$ and the librational frequency $`\omega _0`$ of a particle trapped at the bottom of a potential well. The damping constant is lowered from exceedingly large values $`\gamma >10\omega _0`$, where the Smoluchowski approximation of Ref. ratchets  holds good, deep into the underdamped regime $`\gamma 0.01\omega _0`$. The adiabatic condition $`\mathrm{\Omega }<\omega _0,\gamma `$ imposed here, has not been addressed in the damped-driven pendulum literature, but is believed to maximize transport in biological systems ratchets  and Josephson junction arrays huber ; squids ; gold , among others. On decreasing $`\gamma `$ we noticed that (a) The rectification efficiency of an inertial ratchet increases inversely proportional to $`\gamma `$ according to a scaling current-amplitude $`v`$-$`A_0`$ curve; (b) Below a critical $`\gamma `$ value, more $`v`$-$`A_0`$ curves coexist, thus signaling the appearance of regular trajectories with higher periodicity; (c) On further decreasing $`\gamma `$, all trajectories develop a finite diffusion coefficient and the ratchet current drops monotonically toward zero. These results are of immediate application to the design and operation of nano-array devices, both in solid state- squids ; gold  and in bio-engineering ratchets .

## II THE DOUBLE-SINE MODEL

We have integrated numerically the archetypal ratchet model bart

$$\ddot{x}=\gamma \dot{x}V^{}(x)+A_0\mathrm{sin}(\mathrm{\Omega }t),$$
(1)
with asymmetric double-sine potential (Fig. 1)

$$V(x)=\frac{1}{k}[\mathrm{sin}(kx)+\frac{1}{4}\mathrm{sin}(2kx)]$$
(2)
and arbitrary time origin of the drive $`A(t)=A_0\mathrm{sin}(\mathrm{\Omega }t)`$. The constant $`k`$ was set equal to $`\pi /2`$, so that the unit cell of (2) is $`l=4`$ and the libration frequency at the bottom of its wells is $`\omega _0=\sqrt{k(3\sqrt{3}/2)^{1/2}}1.591`$. The rectification window $`(A_1,A_2)`$ of the ratchet (1)-(2) is determined by the depinning thresholds of the tilted potentials $`V(x)x|A_0|`$, i.e. $`A_1=3/4`$ to the right (-) and $`A_2=3/2`$ to the left (+). As $`A_1<A_2`$, the ratchet current is naturally directed to the right bart  or, equivalently, the time average $`v`$ of the particle velocity is positive definite for $`A_0>A_1`$. The forcing frequency $`\mathrm{\Omega }`$ is taken so small that the the $`\mathrm{\Omega }`$-dependence of $`A_1,A_2`$ is negligible jung .

In the adiabatic limit, $`\mathrm{\Omega }\omega _0,\gamma `$, the values of $`v`$ are quantized with step $`\mathrm{\Delta }v=l/T_\mathrm{\Omega }`$, corresponding to a net particle shift of one unit cell $`l`$ per forcing period $`T_\mathrm{\Omega }=2\pi /\mathrm{\Omega }`$. Of course, quantization of the $`v`$-$`A_0`$ characteristics becomes less and less apparent as the ratchet operating conditions most relevant to the present investigation, i.e. $`\mathrm{\Omega }\gamma \omega _0`$, are approached (see Fig. 2). The integration of Eq. (1) was performed by means of a 4-th order Runge-Kutta algorithm with integration step $`\mathrm{\Delta }t=210^6T_\mathrm{\Omega }`$.

In our numerical work we set $`\mathrm{\Omega }=0.01`$ and explored the ratchet response on varying the damping constant in the interval $`[10^2,10]`$. For large $`\gamma `$ values ($`\gamma =10`$ in Fig. 2) we reproduced the results of Ref. bart . The current-amplitude curve grows linearly with $`A_0`$ from zero up to a maximum $`(A_2A_1)^2/2`$, between $`A_1`$ and $`A_2`$, and then decays with comb-like structure reminiscent of the Vernier effect. \[The amplitude of the particle excursions both to the left and to the right increases fast with $`A_0`$, but slightly faster to the left than to the right.\] Note that the rectification effect persists for values of $`A_0`$ much larger than $`A_2`$.

### II.1 The Mobility curves

For $`\gamma `$ values in the range $`[0.07,0.5]`$, the $`v`$-$`A_0`$ characteristics exhibits the universal behavior displayed in Fig. 2. The data points of $`\gamma v`$ versus $`A_0`$ rest on a unique limiting curve ($`\gamma =0.1`$ in Fig. 2) with deviations of a few percent (and diminishing with lowering $`\gamma `$). The scaling law $`v1/\gamma `$ for an adiabatically driven underdamped particle is to be expected risken ; io . More remarkably, we observed that:

(i) The ratchet current gets more and more narrowly restricted to the rectification window $`(A_1,A_2)`$ as the damping constant grows smaller than $`\omega _0`$. This effect is even more apparent in Fig. 3 for $`\gamma =0.05`$;

(ii) The onset of the ratchet current at the threshold $`A_1`$ is abrupt; $`\gamma v`$ jumps from zero up to 0.086 within one incremental step $`\mathrm{\Delta }A_0=210^6`$. On the contrary, the sharply decaying branch of the curve $`\gamma v`$ for $`A_0>A_2`$ is continuous, its persistent irregularity being a signature of the underlying chaotic dynamics of the system (see caption of Fig. 3); peaks and dips have been resolved on the scale $`\mathrm{\Delta }A_0=10^5`$, i.e. within the thickness of the broken line connecting our data points.

The universal $`\gamma v`$-$`A_0`$ curve can be determined as follows. For $`A_1<A_0<A_2`$ the particle runs to the right with velocity $`v(t)=A_0\mathrm{sin}(\mathrm{\Omega }t+\varphi )/\gamma `$, where the adiabatic phase-lag is $`\varphi =\mathrm{arctan}(\mathrm{\Omega }/\gamma )`$. As discussed in Ref. risken , a trapped particle gets depinned to the right when $`A(t)>A_1`$ and, then, repinned as soon as $`A(t)A_r`$, with $`A_rA_1(\gamma /\omega _0)0`$. An underdamped particle will be then traveling in the positive direction during the time interval $`[\mathrm{\Omega }^1\mathrm{arcsin}(A_1/A_0),\pi /\mathrm{\Omega }]`$ mod$`(2\pi /\mathrm{\Omega })`$; hence, the time average of $`v(t)`$ over one forcing period yields

$$\frac{\gamma v}{A_0}\mu (A_0,A_1)=\frac{1}{2\pi }[\sqrt{1(A_1/A_0)^2}+1].$$
(3)
The r.h.s. of Eq. (3) is $`\gamma `$ independent and accurate in the limit $`\gamma /\omega _00`$. For $`A_0>A_2`$ a similar argument leads to $`\gamma v/A_0=\mu (A_0,A_1)\mu (A_0,A_2)`$ (see Fig. 2, inset). The analogy with the experimental $`IV`$ characteristics of the Josephson ratchet in Ref. gold  is apparent.

A totally different scenario emerges on decreasing $`\gamma `$ below 0.07. The current for $`A_0>A_2`$ drops close to zero, while in the rectification window the data points taken at steps of $`\mathrm{\Delta }A_0=10^3`$ arrange themselves along different current-amplitude characteristics. In particular:

(iii) In Fig. 3, besides the universal curve (3) denoted by $`1:1`$, at least three more characteristics, $`1:21:4`$, are resolved. In our notation curve $`1:m`$ corresponds to curve (3) divided by the integer $`m`$. Note that, contrary to the case of the damped-driven pendulum huber ; kapral , in the asymmetric problem (1)-(2) odd $`m`$ values are not ruled out;

(iv) A $`\gamma v`$-$`A_0`$ background is enclosed by curve $`1:4`$. (or, possibly, by $`1:5`$, not shown) The data point distributions on the characteristics $`1:11:4`$ are denser in the vicinity of $`A_1`$, while the background gets thicker close to $`A_2`$. \[Sparse negative mobility background values have been recorded immediately above the threshold $`A_1`$.\] In the window $`(A_1,A_2)`$ compact $`A_0`$ intervals corresponding to the diverse characteristics (or to the background) can be easily indentified on the scale $`\mathrm{\Delta }A_0=10^5`$ (see Fig. 3, inset). On further decreasing $`\gamma `$ below 0.04, the curves $`1:11:4`$ get depleted and only an extremely irregular, low background survives.

In order to explain the coexistence of many $`v`$-$`A_0`$ characteristics, we sampled one trajectory from each of the uppermost three $`1:m`$ curves (Fig. 4, top panel, upper). These trajectories are seemingly periodic and independent of the initial conditions. The trajectory corresponding to curve $`1:1`$ drifts with positive speed stepwise, by alternating one plateau (trapped particle) with one jump of constant length $`\mathrm{\Delta }x_p`$ (running particle). The trajectory representative of curve $`1:2`$ consists of a regular sequence where each plateau is followed by a full oscillation (here, with measured peak-to-peak amplitude $`L3800`$). Note that the separation $`\mathrm{\Delta }x_p`$ between two adjacent plateaus is almost the same as in the first case, being the $`A_0`$ difference as small as $`10^4`$. Consequently, the average velocity of a type $`1:2`$ trajectory is half the reference value (3) on curve $`1:1`$. Analogously, a type $`1:3`$ trajectory alternates periodically one plateau each two oscillations, thus drifting with one third of the velocity (3).

### II.2 The Diffusion Coefficient

The behavior of the background trajectories is even more interesting:

(v) Plateaus are separated by random sequences of full oscillations, extremely sensitive to the initial conditions (Fig. 4, top panel, lower); the lengths $`\tau `$ of such sequences are distributed according to a simple exponentially decaying law. Occasionally, the oscillation sequences slant to the left, i.e. in the negative direction, with glitches of different length. As suggested in Refs. huber ; jung , we determined the second cumulant of the random trajectories plotted in Fig. 4,

$$C(t)=\overline{x^2(t)}\overline{x(t)}^2,$$
(4)
the averages $`\overline{(\mathrm{})}`$ being taken over the particle initial conditions $`x(0),\dot{x}(0)`$ jung . From the fitting law

$$\underset{t\mathrm{}}{lim}C(t)=2Dt,$$
(5)
one eventually extracts the diffusion coefficient $`D`$ of the noiseless process $`x(t)`$ (Fig. 4, bottom panel);

(vi) Trajectories change from regular to chaotic on tuning $`\gamma `$ at constant $`A_0`$. Typically, for values of $`A_0`$ corresponding to points sitting on curves $`1:21:3`$ in Fig. 3, the periodicity of the $`x(t)`$ trajectories varies as $`\gamma `$ is ramped from 0.07 down to 0.04; trajectories with different periodicity show up repeatedly, interspersed with diffusive trajectories; eventually, the diffusive nature of the underdamped processes prevails. Reentrant type $`1:1`$ trajectories do not imply the current reversals observed in Ref. mateos . For $`\mathrm{\Omega }=0.01`$, type $`1:m`$ trajectories with $`m4`$ are hardly detectable; moreover, these different behaviors turned out to be insensitive to the initial conditions.

The onset of diffusive transport is a main feature of inertial ratchets jung . Although an analytical estimate of the diffusion coefficient $`D`$ lies beyond the grasp of our theoretical tools a simple relationship between drift and diffusion of a ratchet (1)-(2) in the fully chaotic regime can be easily established. Consider the case $`A_0=0.9305`$ represented in Figs. 3 and 4. The average value of $`\gamma v`$ is 0.045, namely one fifth of the corresponding value on curve $`1:1`$; thus, the average duration of the oscillation sequences along the relevant diffusive trajectories is of the order $`\overline{\tau }=nT_\mathrm{\Omega }`$ with $`n=4`$. The separation $`\mathrm{\Delta }x_p`$ between two subsequent plateaus \[no matter what $`n`$, as long as one disregards the negative slant of the oscillation sequences\] can be evaluated by integrating $`v(t)=A_0\mathrm{sin}(\mathrm{\Omega }t+\varphi )/\gamma `$ along the running solution branch, i.e. over the time interval $`[\mathrm{\Omega }^1\mathrm{arcsin}(A_1/A_0),\pi /\mathrm{\Omega }]`$; for the parameter values of Fig. 4, $`\mathrm{\Delta }x_p(3/4)L`$. As a consequence, the standard formula cox

$$D=(\mathrm{\Delta }x_p)^2\frac{\overline{\tau ^2}\overline{\tau ^{}}^2}{2\overline{\tau ^3}}$$
(6)
yields the estimate $`D=(3L/4)^2/12\overline{\tau }270`$ that compares fairly closely with the fitted value $`D=380\pm 50`$ (in the units of Fig. 4).

## III PHASE-SPACE PORTRAITS

The chaotic nature of the trajectories in Fig. 4 is illustrated by the reduced phase-space portrait of Fig. 5; here, $`\gamma v`$ and $`\overline{x}x\text{mod}(l)(1/2)`$ have been recorded once every forcing cycle at $`t_n=(n+1/4)T_\mathrm{\Omega }`$ (stroboscopic snapshots). The periodicity of type $`1:11:3`$ trajectories is apparent: In all three cases there exists one single point at a lowest velocity $`v_0`$, associated to the depinning of the ratcheted particle out of the potential trap. Type $`1:2`$ and $`1:3`$ trajectories exhibit one or two full oscillations, respectively, prior to repinning (Fig. 4); therefore, the snapshot velocities corresponding to such oscillations are larger than the relevant $`v_0`$. In view of a straightforward energetic argument, one concludes that the portrait points representative of regular trajectory oscillations must be located along the upper asymmetric band of Fig. 5, $`v_1(\overline{x})`$, defined by

$$v_i(\overline{x})\overline{v_i}=V(\overline{x}\overline{x_0})/\overline{v_i},$$
(7)
where $`i=1,2`$ is a band index, $`\overline{v_i}`$ its mean value, $`V(x)`$ the ratchet potential (2) and $`\overline{x_0}`$ a spatial shift that depends on the definition of $`\overline{x}`$ and on the velocity phase-lag $`\varphi `$.

Most remarkably, the phase-space portrait representative of regular trajectories consists of singular points (more likely, confined segments), denoted by 1–3 in Fig. 5; this implies that such trajectories are truly periodic and that, equivalently, for appropriate parameters values inertial depinning amounts to a renewal process cox  of variable locking time. The velocity gap $`\overline{v_1}\overline{v_0}`$ in our stroboscopic rappresentation can be easily estimated. Let us assume that, on neglecting a small phase-lag $`\varphi `$, the particle velocity is zero at $`t=0`$ (no tilt) and relaxes towards its asymptotic value $`A(t_1)/\gamma =A_0/\gamma `$ according to an exponential law, namely, $`v_0=(A_0/\gamma )[1e^{\gamma (t_1t_0)}]`$, if the particle exits a potential well assisted by the tilt $`A(t)`$ at $`t_0=\mathrm{\Omega }^1\mathrm{arcsin}(A_1/A_0)`$, or $`\overline{v_1}=(A_0/\gamma )[1e^{\gamma t_1}]`$, if, thanks to inertia, it executes a full oscillation without getting trapped. The ensuing estimate $`\gamma (\overline{v_1}v_0)3.810^2`$ agrees fairly well with our data in Fig. 5.

The reduced phase-space portrait of a diffusive trajectory is characterized by a confined segment (”a” in Fig. 5), associated with the depinning events, and a complicated gapped band structure, accounting for the negative trajectory slant. The splitting of the upper edge into two close bands $`v_i(\overline{x})`$ with $`i=1,2`$ is related to the existence of two flexural points on the shallow, rising branches of $`V(x)`$. The dispersion of the representative points along the bands $`v_i(\overline{x})`$ and the bottom ribbons (same shape as $`v_i(\overline{x})`$, but apparently quantized along the $`\gamma v`$ axis) is a clear-cut signature of a fully chaotic behavior.

## IV CONCLUSIONS

In this report we focused on certain properties of adiabatic inertial ratchets that are of direct application to bio-engineered and nanoelectronic devices. Related questions that might deserve closer attention by theorists and experimenters, alike, are: (a) The robustness (or selectivity) of curves $`1:m`$ in the presence of noise. In particular, one wonders if all characteristics $`1:m`$ may survive in the presence of thermal fluctuations. Most likely, with increasing the temperature, the diffusive nature of the ratchet trajectories will prevail in the vicinity on $`A_2`$, first, and eventually over the entire rectification window. (b) The dependence of the diffusion coefficient on the ratchet parameters. In the absence of noise, the diffusion coefficient depends crucially on the nature of the relevant trajectories. Trajectories may be periodic ($`D=0`$), fully chaotic (when the argument of Eq. (6) applies) or exhibit an intermediate behavior, termed confined chaos. For trajectories in this category all singular points in the phase-space portraits of Fig. 5 are replaced by curves of different length and the diffusion coefficient acquires a finite value. (c) The generalization of the present analysis to wider classes of asymmetric potentials io ; asym . While the mobility curves may depend on the choice of $`V(x)`$, the dynamical regime $`\mathrm{\Omega }\gamma \omega _0`$ is expected to show important similarities, no matter what the details of the substrate model.


text:
# Effective-Hamiltonian modeling of external pressures in ferroelectric perovskites

## I I. Introduction

A few years ago it was shown that it is possible to reproduce the phase transition sequence of a ferroelectric such as BaTiO3 by simulating the statistical mechanical properties of an effective Hamiltonian built on the basis of first-principles calculations zho94 . Since then, this approach has been used to study the phase diagrams and electromechanical responses of other perovskite crystals (SrTiO3 zho95b , PbTiO3 wag97 , and KNbO3 kra99 ), and even of disordered perovskite solid solutions (Pb(Zr1-xTix)O3 (PZT) bel00  and Pb(Sc0.5Nb0.5)O3 hem00 ). These calculations have typically resulted in a very good qualitative agreement with experiment and clear physical pictures of the phenomena studied. Presently, even though the method usually gives poor results for the actual values of the transition temperatures and other quantities, it is regarded as having the predictive power necessary to tackle materials-design problems ini01 ; geo01 .

An effective Hamiltonian can be viewed as a Taylor expansion of the energy of the system, in terms of a set of relevant degrees of freedom, around a high-symmetry reference structure. For ferroelectric perovskites, the relevant variables are typically the strains and, most importantly, the local polar distortions that sum up to produce the spontaneous polarization. The high-symmetry reference structure is chosen to be the non-polar, cubic perovskite phase, whose equilibrium volume is computed ab initio.

Very conveniently, within this approach it is straightforward to consider the effect of external fields on the system. One just has to add a term to the Hamiltonian that transforms the energy into the appropriate enthalpy. For instance, an external hydrostatic pressure $`p`$ would enter the model in a term $`pV`$, where $`V`$ is the volume of the simulated system. Examples of such applications are the calculation of the $`T`$-$`p`$ phase diagram of BaTiO3 zho95a  and, very recently, the study of electric-field driven transition paths in PZT bel01 .

This approach to modeling external fields stems directly from statistical mechanics, and it is exact provided the considered Hamiltonian is the complete Hamiltonian of the system. Using effective incomplete Hamiltonians actually involves a number of implicit approximations in the description of the effect of an external field. To the best of our knowledge, these implicit approximations have neither been adequately discussed, nor has their importance been carefully tested, in the literature to date.

In this paper we address these questions in detail. For concreteness, we consider the case of an external pressure, but our formal argument applies to any external field. We illustrate the discussion with calculations of the effect of pressure on BaTiO3, which should be representative of ferroelectric perovskites and is specially interesting because of the discrepancy between the theoretical zho95a  and experimental ish97  results for its $`T`$-$`p`$ phase diagram.

The paper is organized as follows. In Section II we discuss the pressure dependence of the relevant degrees of freedom that define the effective Hamiltonian. In Section III we show how the truncation in the effective-Hamiltonian energy expansion actually implies an approximation in what we call the “pressure dependence” of the parameters of the model. In Section IV we tackle the issue of the anharmonic couplings between the chosen relevant degrees of freedom and the rest of variables in the system. Finally, we summarize and present our conclusions in Section V.

## II II. Relevant degrees of freedom as a function of pressure

The fundamental variables entering effective Hamiltonians for ferroelectric perovskites are the localized, polar displacement patterns associated with the spontaneous polarization. In order to define these local polar modes ab initio, one examines the calculated phonon fn1  dispersion curves of the high-symmetry cubic phase; the soft phonons (i.e., those with very small or negative force constant) are obviously those to be included in the model. (Note that the spontaneous polarization will correspond to an unstable zone-center phonon.) The local modes, or lattice Wannier functions, are then obtained from the corresponding eigenvectors fn:wan .

Taking the calculated equilibrium, high-symmetry phase as a reference implies that the relevant variables we determine are actually the relevant variables at zero pressure. Including the effect of pressure by simply adding an extra $`pV`$ term to the Hamiltonian thus relies on the fundamental assumption that the relevant variables at zero pressure will remain the relevant variables at finite pressure. There are two situations in which this assumption could fail, namely the applied pressure could give raise to additional soft modes and/or the zero-pressure relevant configuration space could change significantly. In the former case, the obvious solution is to include the new soft modes in the model. In the latter, one would have to redetermine the relevant polar degrees of freedom, now under applied pressure, and recalculate the effective Hamiltonian accordingly.

We have performed first-principles calculations to study these issues in BaTiO3 fn2 . In this material, the modes that most likely may become soft under compression are those at the M and R zone-boundary points that involve rotations of the oxygen octahedra. We have calculated the evolution of the eigenvalues of such modes as a function of the lattice parameter, ranging from $`a=7.46`$ a.u. (the calculated equilibrium lattice parameter of the cubic phase) to $`a=7.36`$ a.u. (which is well beyond the value at which the ferroelectric instability disappears; see next section). We find no softening with increasing pressure; on the contrary, the modes become slightly harder. (For instance, the eigenvalues of the modes at R, which are softer than those at M, are 0.0200 a.u. and 0.0220 a.u. for $`a=7.46`$ a.u. and $`a=7.36`$ a.u. respectively.) On the other hand, the evolution with pressure of the relevant variables related to the ferroelectric instability can be monitored by observing the change of the zone-center soft mode. We find that the overlap between the unstable eigenmode at $`a=7.46`$ a.u. and the corresponding, nearly-unstable eigenmode at $`a=7.36`$ a.u. is above $`98\%`$. In summary, for BaTiO3 the relevant variables defined at the zero-pressure equilibrium lattice constant remain a very good approximation all through the interesting pressure range.

## III III. “Pressure dependence” of the Hamiltonian parameters

Let us assume that the zero-pressure relevant degrees of freedom continue to be the relevant ones in the pressure range of interest. In the following we argue that, even in this case, the effect of pressure is not fully captured by the addition of the $`pV`$ term.

For simplicity, we consider a one dimensional ferroelectric, and describe it in terms of the macroscopic variables $`P`$ (polarization) and $`\eta `$ (strain). For small $`P`$ and $`\eta `$, the energy of the system can be written as a low-order Taylor expansion around the high-symmetry paraelectric phase ($`P=\eta =0`$),

$$E(P,\eta )=E_0C_{2,0}P^2+C_{4,0}P^4+C_{0,2}\eta ^2C_{2,1}P^2\eta ,$$
(1)
where all the expansion coefficients (in obvious notation) are chosen to be positive. (The maximum orders included in the expansion of Eq. (1) are those normally adopted in the effective Hamiltonians proposed to date in the literature zho94 ; kra99 ; bel00 ; hem00 .) Let us include the effect of an external pressure $`p`$ by adding the term $`pV_0(1+\eta )`$, with $`V_0`$ the equilibrium volume of the paraelectric phase. It is now convenient to consider the change of variables

$$\eta \stackrel{~}{\eta }\frac{V_0}{2C_{0,2}}p\stackrel{~}{\eta }+\eta _p$$
(2)
where $`V_0(1+\eta _p)`$ is the equilibrium volume of the paraelectric phase under applied pressure. The enthalpy then becomes

$`E(P,\eta ;p)`$ $`=`$ $`E_0(p)\left[C_{2,0}{\displaystyle \frac{V_0C_{2,1}}{2C_{0,2}}}p\right]P^2`$ (3)
$`+C_{4,0}P^4+C_{0,2}\stackrel{~}{\eta }^2C_{2,1}P^2\stackrel{~}{\eta },`$
where $`E_0(p)`$ is the pressure-dependent energy of the non-polar phase. If we now denote the bracketed prefactor of the $`P^2`$ term as $`\stackrel{~}{C}_{2,0}`$, and also introduce $`\stackrel{~}{E}_0`$, we can rewrite the enthalpy as

$$\stackrel{~}{E}(P,\stackrel{~}{\eta })=\stackrel{~}{E}_0\stackrel{~}{C}_{2,0}P^2+C_{4,0}P^4+C_{0,2}\stackrel{~}{\eta }^2C_{2,1}P^2\stackrel{~}{\eta },$$
(4)
which is formally identical to Eq. (1). Thus, we have proven that, within our model, the system under applied pressure is in all respects equivalent to the original, pressure-free system described by Eq. (1), but with some modified parameters (indicated by tildes) that can be regarded as being “pressure dependent”. (In the following, references to the “pressure dependence” of the parameters of the Hamiltonian should be understood in this sense.)

Having reformulated the problem in this way, an obvious question arises. If $`E_0`$ and $`C_{2,0}`$ are modified by pressure, why is it that the remaining parameters in Eq. (1) are not? The answer is that pressure should indeed affect the rest of the parameters in Eq. (1), but this effect is not captured by our model because we are using a truncated Taylor expansion of the energy. Imagine, for instance, that Eq. (1) contained the higher-order term $`C_{4,1}P^4\eta `$. The variable change in Eq. (2) would then generate new terms $`C_{4,1}P^4\stackrel{~}{\eta }+C_{4,1}\eta _pP^4`$, thus modifying $`C_{4,0}`$ to become $`\stackrel{~}{C}_{4,0}=C_{4,0}+C_{4,1}\eta _p`$.

The previous argument can readily be applied to the microscopic effective Hamiltonians of interest fn3 . We have thus shown that a truncation of the energy expansion, which may be perfectly well justified for the calculation of zero-pressure properties, actually implies an approximation in the pressure dependence of the parameters of the model. Obviously, we can improve on this approximation by including higher-order terms in the effective Hamiltonian. However, our experience tells us that it is usually difficult to calculate high-order terms accurately, and the very issue of where to truncate the expansion may become a problem. There is, fortunately, an alternative approach suggested by the derivation above. One can instead take the equilibrium, high-symmetry phase at pressure $`p`$ as the reference structure from which one calculates the Taylor expansion of the energy. Such an expansion, which could likely be kept low-order, would be analogous to Eq. (4) but with all the parameters containing their full pressure dependence by construction.

In order to make these ideas explicit, we have calculated the pressure dependence of the parameters in the effective Hamiltonian of BaTiO3 fn2 . The soft-mode eigenvalue, which is exactly the equivalent of $`2\stackrel{~}{C}_{2,0}`$ in Eq. (4), is computed as a function of the unit-cell volume, and the corresponding pressure is determined from the equation of state of the cubic phase. The results are shown in Fig. 1. We find that the linear law resulting from the $`pV`$ term (see the bracketed term in Eq. (3)) turns out to agree surprisingly well with the values explicitly calculated at different pressures. We also computed the pressure dependence of the parameters that are analogous to $`C_{4,0}`$, $`C_{0,2}`$ and $`C_{2,1}`$ in Eq. (1). In all cases the values calculated as a function of pressure lay within approximately $`10\%`$ of the zero-pressure value. Very importantly, this applies to the parameter that determines the relative stability of the different ferroelectric phases of BaTiO3 ($`\gamma ^{}`$ in Ref. kin94 ). Therefore, we find that the ground state of the system is rhombohedral throughout the pressure range in which the ferroelectric instability exists, in agreement with the first-principles effective-Hamiltonian results of Zhong et al. zho95a .

## IV IV. The coupling between relevant and irrelevant variables

The experimental work of Ref. ish97  suggests that, along isotherms at very low temperature, BaTiO3 undergoes a transition sequence with increasing pressure that progresses from the zero-pressure ferroelectric rhombohedral phase to ferroelectric orthorhombic, then ferroelectric tetragonal, and finally paraelectric cubic phases. As we have seen in the previous sections, we have found no indication of such a behavior in our first-principles results. This disagreement is not necessarily a serious one, since the authors of Ref. ish97  attributed their observed transition sequence to quantum fluctuations (zero-point atomic motion), an effect that is not taken into account in our calculations. In any case, it led us to explore yet another possible effect of pressure that could, in principle, account for such a discrepancy.

The effective-Hamiltonian approach relies on the assumption that the coupling between the chosen relevant variables and the rest of the degrees of freedom in the system is not important. Since the relevant modes are defined in terms of phonons that diagonalize the harmonic part of the total Hamiltonian of the system, such a coupling is anharmonic, which partly justifies our neglecting it. However, we know that in BaTiO3, as we approach the critical pressure at which the ferroelectric instability disappears, the energy differences among the various low-symmetry phases go to zero. Small anharmonic effects could then be essential to the determination of the ground state of the system. Note that, if this were the case, the usual effective-Hamiltonian approach, in which the relevant variables are identified by looking at the harmonic phonon dispersion curves, should be modified.

We can study this issue very easily in BaTiO3 by fully relaxing the structure of the system in different constrained symmetries, while keeping the volume fixed fn4 . The symmetries we consider are of course the tetragonal, orthorhombic, and rhombohedral ones corresponding to the ferroelectric phases of the material, and we explore the interesting range of volumes. Figure 2 shows the energy of the relaxed structures as a function of volume. For $`V/V_0<0.980`$ the energies of the different phases differ by less than 0.01 mHa. Such small differences are beyond the accuracy of our computational technique and, therefore, we are not able to study the critical region in detail. Nevertheless, we can determine the critical volume quite reliably as the point at which $`C_{2,0}`$ passes through zero; we obtain $`V_c/V_0=0.974`$, indicated with a vertical line in Fig. 2. On the other hand, we find that, down to $`V/V_00.977`$, there is no common tangent among the curves in Fig. 2 that would correspond to a first-order phase transition between two ferroelectric phases at $`p<p_c`$. It thus seems reasonable to conclude that the calculated ground state is rhombohedral up to $`p_c`$, the point at which it undergoes a second-order transition to the paraelectric cubic phase. This result is in complete agreement with the predictions of the effective-Hamiltonian approach.

The importance of the above-mentioned anharmonic couplings in determining the ground state of the system can be quantified, for a given volume, by expanding the displacement vector corresponding to the relaxed atomic positions as a linear combination of the zone-center modes calculated at that same volume. We find that, throughout the interesting range, the ferroelectric soft mode accounts for approximately $`99\%`$ of the total atomic relaxation. This result further justifies neglecting the anharmonic couplings among relevant and irrelevant variables in the case of BaTiO3.

## V V. Summary and Conclusions

In the usual approach to simulating external pressures within the effective-Hamiltonian scheme, one starts from the calculated zero-pressure effective Hamiltonian and adds to it a $`pV`$ term to obtain the appropriate enthalpy. Such a procedure implies a number of approximations that we have discussed in detail in this paper. Our discussion is actually general, and applies to any external field.

On the one hand, we have seen that there are approximations related with the determination of the relevant degrees of freedom to be included in the model. In principle, one should determine the relevant variables as a function of pressure. One should also check that the relevant variables do not have significant anharmonic couplings with the rest of the degrees of freedom of the system throughout the interesting pressure range.

On the other hand, we have discussed a rather subtle implicit approximation that has to do with the truncation of the energy expansion in the effective Hamiltonian. We have shown that such a truncation, which may be justified for the purpose of zero-pressure calculations, actually implies an approximation in what we have called the “pressure dependence” of the parameters of the model. As a solution to this problem we propose the calculation of effective Hamiltonians “under pressure,” meaning that for a given pressure we would take as our reference structure the calculated, equilibrium high-symmetry phase at that pressure.

We have studied in detail all these issues for BaTiO3. We have shown that all the previous approximations are actually highly accurate for this material, which we believe should be representative of ferroelectric perovskites. The usual approach to simulating external pressures thus seems to be fairly reliable.

Regarding the $`T`$-$`p`$ phase diagram of BaTiO3, our results indicate that at a classical level (i.e., without considering the zero-point motion of the ions) the only possible polar phase at 0 K is the rhombohedral one. On the other hand, as Fig. 2 shows, the differences in energy among the ferroelectric phases become very small as the volume decreases towards $`V_c`$. It thus seems possible that, at low temperatures, the quantum fluctuations of the ions may be able to change the relative stability of the ferroelectric phases and lead to a phase diagram similar to the one reported by Ishidate et al. (see Fig. 1 in Ref. ish97 ). This very interesting question will be addressed elsewhere ini\_to\_come .

We thank Alberto García and Laurent Bellaiche for their help regarding various technical issues. This work was supported by the ONR through Grant N0014-97-1-0048.


text:
# Electronic structure of In1-xMnxAs studied by photoemission spectroscopy: Comparison with Ga1-xMnxAs

## Abstract

We have investigated the electronic structure of the $`p`$-type diluted magnetic semiconductor In1-xMnxAs by photoemission spectroscopy. The Mn 3$`d`$ partial density of states is found to be basically similar to that of Ga1-xMnxAs. However, the impurity-band like states near the top of the valence band have not been observed by angle-resolved photoemission spectroscopy unlike Ga1-xMnxAs. This difference would explain the difference in transport, magnetic and optical properties of In1-xMnxAs and Ga1-xMnxAs. The different electronic structures are attributed to the weaker Mn 3$`d`$ \- As 4$`p`$ hybridization in In1-xMnxAs than in Ga1-xMnxAs.

Diluted magnetic semiconductors (DMS) have attracted much attention because of the combination of magnetic and semiconducting properties and hence high potential for new device applications. Recently DMS based on III-V compounds have been extensively studied because of the success in doping high concentrations of transition-metal ions by molecular beam epitaxy (MBE). Most remarkably, Mn doping in InAs and GaAs leads to ferromagnetism and interesting magneto-transport properties.  This behavior is generally called “carrier-induced ferromagnetism” because hole carriers introduced into the system mediate the ferromagnetic coupling between the Mn ions  although its microscopic mechanism has been controversial until now. The key to clarify the mechanism of the carrier-induced ferromagnetism is to understand the nature of the doped hole carriers as well as the exchange interaction between the holes in host valence band and the localized $`d`$ orbitals of the magnetic ions, so-called $`p`$-$`d`$ exchange interaction. For Ga1-xMnxAs, previous investigations including photoemission studies  have revealed that the basically localized Mn 3$`d`$ electrons interact with the doped holes through the $`p`$-$`d`$ hybridization which causes the $`p`$-$`d`$ exchange interaction.

As for the closely related system In1-xMnxAs, there are several differences from Ga1-xMnxAs. (1) The Curie temperature is relatively low: $`T_c45`$ K. (2) Optical absorption measurements have indicated that In1-xMnxAs shows a Drude-like behavior due to free carriers. For Ga1-xMnxAs, on the other hand, a broad peak was observed around 200 meV and there was no clear Drude component. So far, no photoemission study has been reported for In1-xMnxAs. Comparative studies of Ga1-xMnxAs and In1-xMnxAs would provide us with useful information to elucidate the origin of the ferromagnetism in these systems. The electronic structure of In1-xMnxAs itself is also interesting because it has been reported that In1-xMnxAs grown on GaSb substrate exhibits photo-carrier induced ferromagnetism, and field-induced ferromagnetism. Investigation of the electronic structure, especially of the hybridization and the exchange interaction between the host valence band and the localized magnetic ions, as well as the magnetic coupling between the magnetic ions, would give us a useful guideline for further development in functional materials design. Although several theoretical models have been discussed, there are few experimental investigations to clarify the electronic structure and the mechanism of carrier-induced ferromagnetism. The purpose of this paper is to clarify the electronic structure of In1-xMnxAs by resonant photoemission spectroscopy (RPES), which yields the Mn 3$`d`$ partial density of states (DOS), and by angle-resolved photoemission spectroscopy (ARPES), which measures the energy-band dispersions. We compare the present results with those of Ga1-xMnxAs.

A $`p`$-type In1-xMnxAs/GaSb sample of 30 nm thickness was grown by MBE.  The sample had a Curie temperature of $`35`$ K and the Mn content was estimated to be $`x`$=0.09 based on the calibration of beam fluxes during MBE growth. Experiments were performed at beamline BL 18-A of Photon Factory, High Energy Accelerator Research Organization, using an ADES-500 analyzer for ARPES and a CLAM-II analyzer for angle-integrated RPES. The total energy resolution was set to 100 meV, comparable to the thermal broadening at the room temperature where all experiments were carried out. The angular resolution of the ADES-500 and CLAM-II analyzers were $`\pm `$1, $`\pm `$4, respectively. To remove oxidized surface layers and other contamination, we made repeated Ar-ion sputtering (1 kV) and annealing. The annealing temperature was limited to $`200^{}`$C to avoid the segregation of MnAs clusters. The cleaned surface showed a 1$`\times `$1 LEED pattern. We checked the chemical composition of the sample by measuring x-ray photoemission spectra of In, As, and Mn core levels. For angle-integrated RPES in the Mn 3$`p`$ to 3$`d`$ absorption region, photons of $`h\nu =4655`$ eV were used. In the case of ARPES, electrons emitted in the direction normal to the surface, which come from the $`\mathrm{\Gamma }\mathrm{\Delta }X`$ line in the Brillouin zone, were collected. We compared the In1-xMnxAs spectra with those of the reference $`p`$-type InAs. The identical procedure of surface cleaning was performed also for the InAs sample. Binding energies are referenced to the Fermi edge of Ta spectra in electrical contact with the sample.

Figure 1 shows RPES spectra recorded using photon energies of $`h\nu `$=$`4655`$ eV. The spectra have been normalized to the photon flux. Resonant enhancement occurred at $`h\nu `$=50 eV and off-resonance spectra were taken at $`h\nu `$=48 eV. The difference between the two curves yields the Mn 3$`d`$-derived spectra as in the case of Ga1-xMnxAs. The difference spectrum shows a sharp peak at $``$4 eV binding energy as well as a broad peak at $``$7 eV binding energy. There is little intensity at the Fermi level ($`E_F`$). Such a spectral line shape is almost identical to that of Ga1-xMnxAs, which has been interpreted in terms of configuration-interaction cluster-model calculations. From that analysis, the ground state has been found to be dominated by the 3$`d^5`$ configuration. These spectra also indicate strong hybridization between the Mn 3$`d`$ electrons and the As 4$`p`$-derived valence band.

As shown at the bottom of Fig. 1, we compare the experimental Mn 3$`d`$ partial DOS of In1-xMnxAs with configuration-interaction cluster-model calculations. For comparison, we also show the result for Ga1-xMnxAs. The parameters for the cluster-model calculations are the charge-transfer energy $`\mathrm{\Delta }`$ from the ligand $`p`$ level to the transition-metal $`d`$ level, the on-site Coulomb energy $`U`$ between two Mn 3$`d`$ electrons, and the hybridization strength $`(pd\sigma )`$ between the ligand $`p`$ orbital and the transition-metal $`d`$ orbitals defined by Slater-Koster parameters. The details of the calculations are given in Ref. . The Mn 3$`d`$-derived spectrum has been reproduced using parameters with a smaller ($`pd\sigma `$) value compared to that for Ga1-xMnxAs as summarized in Table I. According to the cluster-model calculations, the $``$2 eV feature predominantly consists of $`d^5\underset{¯}{L}`$ final states, while the satellite structure comes from the $`d^4`$ final-state configuration because $`E(d^4)E(d^5\underset{¯}{L})U\mathrm{\Delta }>0`$. Using the above parameters, we have estimated the $`p`$-$`d`$ exchange interaction in In1-xMnxAs to be $`N\beta =0.7`$ eV. This value is smaller than that of Ga1-xMnxAs ($`N\beta =1.0`$ eV). The deppressed intensity at $`E_F`$ in the difference spectrum compared to the valence-band intensity at $`E_F`$ for various photon energies both for In1-xMnxAs and Ga1-xMnxAs indicates that the Mn 3$`d`$ DOS are not dominant at $`E_F`$ and suggests that hole carriers of As 4$`p`$ character contribute to the transport.

The difference spectrum between In1-xMnxAs and pure InAs taken at $`h\nu =70`$ eV has also been used to obtain the Mn 3$`d`$ partial DOS as shown in Fig. 2. The spectra have been normalized to the In 4$`d`$ core-level peaks taking into account the composition difference between In and Mn. Because of the Cooper minimum of the As 4$`p`$ states at $`h\nu 70`$ eV, the ionization cross section of As 4$`p`$ reaches a minimum, and the Mn 3$`d`$ component is relatively enhanced. The lineshape of the difference spectrum is almost the same as that in Fig. 1, which guarantees that the Mn 3$`d`$ density of states deduced from RPES is valid to discuss the electronic structure.

To obtain more information about the electronic structure around $`E_F`$, we have measured ARPES spectra along the $`\mathrm{\Gamma }\mathrm{\Delta }X`$ line for both In1-xMnxAs and InAs. As shown in Fig. 3, by changing the photon energy in the normal emission set up from the (001) surface , the energy band dispersions along the $`\mathrm{\Gamma }\mathrm{\Delta }X`$ line were observed. According to the direct-transition model for ARPES with an appropriate inner potential (10 eV), the $`\mathrm{\Gamma }`$ point is measured at $`h\nu 10`$ eV and the $`X`$ point is measured at $`h\nu 32`$ eV. The peaks in Fig. 3 (a) correspond to the $`\mathrm{\Delta }_1`$ band (split-off band) and $`\mathrm{\Delta }_3+\mathrm{\Delta }_4`$ band (heavy- and light-hole bands, respectively) along the $`\mathrm{\Gamma }\mathrm{\Delta }X`$ line. The clear dispersion curves are almost the same as those for GaAs and InAs. Due to the Mn 3$`p`$-3$`d`$ resonant effect, the line shape changes drastically around $`h\nu =50`$ eV, almost in the same way as in the RPES result. Comparison of the spectra near $`E_F`$ between In1-xMnxAs and InAs shown in Fig. 3(b) reveals no clear differences in spite of Mn doping. This is quite different from the case of Ga1-xMnxAs and GaAs, where impurity-band-like new states were found to form near the valence-band maximum (VBM) by Mn doping as shown in Fig. 3(c). Although Mn doping in GaAs induces split-off states above the VBM through hybridization with As 4$`p`$ and forms the impurity band-like states, Mn in InAs does not induce such states, probably because of the weaker hybridization strength ($`pd\sigma `$) than in GaAs. In fact, in the dilute limit of Mn in InAs (Mn: 8$`\times 10^{16}`$ cm-3), Mn doping leads to the formation of an acceptor level of primarily As 4$`p`$ character at 30 meV above the VBM, which is much smaller than that for Mn in GaAs (100 meV).

Now we discuss the origin of the differences between the electronic structure of In1-xMnxAs and Ga1-xMnxAs. Comparing Mn 3$`d`$ spectral features in In1-xMnxAs and Ga1-xMnxAs, we find that the main peak in In1-xMnxAs has a lower binding energy compared to that in Ga1-xMnxAs, suggesting a lower $`\mathrm{\Delta }`$ in In1-xMnxAs. There are two possible reasons for the decrease of the hybridization strength ($`pd\sigma `$) in In1-xMnxAs compared to that in Ga1-xMnxAs. One is the differences in the Mn-As distance in these two systems. Extended x-ray-absorption fine-structure (EXAFS) measurements were performed and the Mn-As distance was reported to be 2.44 Å for Ga1-xMnxAs and 2.54-2.58 Å for In1-xMnxAs. The longer Mn-As distance in In1-xMnxAs would lead to a decrease in the $`p`$-$`d`$ hybridization strength. Second, because of the smaller band gap in InAs (0.4 eV) than that in GaAs (1.5 eV), the In 5$`s`$ states in the unoccupied part is more strongly mixed with the As 4$`p`$ states in the valence band than in the case of Ga 4$`s`$ states in GaAs. Through the mixing with the In 5$`s`$ states, the As 4$`p`$ weight in the valence band is reduced and hence the hybridization between the valence band and the Mn 3$`d`$ state would decrease. Due to the weaker hybridization between the host valence band and Mn 3$`d`$, the acceptor levels in In1-xMnxAs are not so strongly split off from the valence band maximum (VBM) and the Mn ions become difficult to bind holes. The bound hole picture (Mn2+ \+ bound hole) is therefore less appropriate for In1-xMnxAs than for Ga1-xMnxAs, and holes in In1-xMnxAs behave as free carriers. This would naturally explain the difference in the optical properties of In1-xMnxAs and Ga1-xMnxAs.

The formation of the impurity-band-like states around $`E_F`$ would be important for the magneto-transport properties of the Mn doped DMS. According to the electron paramagnetic resonance (EPR) measurements, the Mn 3$`d`$ signals of Ga1-xMnxAs showed that the Mn impurities in this system were predominantly in the ionized state (Mn2+, $`A^{}`$). Similar picture was also obtained for $`n`$-type In1-xMnxAs in which incorporated Mn in ionized by the excess donors. From the view point of photoemission spectroscopy, the Mn 3$`d`$ spectrum in Fig. 1 is analyzed using of the cluster model with the Mn2+ ground state as in the case of Ga1-xMnxAs. These results support that the Mn 3$`d`$ electronic configuration is similar between Ga1-xMnxAs and In1-xMnxAs. However, it is difficult to distinguish between the Mn2+ states with a weakly bound hole and with a free hole. In both In1-xMnxAs and Ga1-xMnxAs, the itinerant holes obviously mediate the ferromagnetic order. The ferromagnetism in the double-perovskite compound Sr2FeMoO6 is also considered to be caused by the same mechanism as the Mn-doped DMS in the sense that the O 2$`p`$ doped hole mediates the ferromagnetism through the gain in kinetic energy in the ferromagnetic state. The peculiar feature in Ga1-xMnxAs is that impurity-band-like states are split off from the VBM, suggesting virtually bound holes rather than simple free carriers of In1-xMnxAs. The formation of these states may help to increase the $`T_c`$ of Ga1-xMnxAs compared to In1-xMnxAs but more studies are necessary to clarify the mechanism for this.

In conclusion, we have investigated the electronic structure of In1-xMnxAs using ARPES and RPES and compared it with Ga1-xMnxAs. Although the Mn 3$`d`$ states are in the Mn2+ configuration in both systems, impurity-band-like states are not observed in In1-xMnxAs unlike Ga1-xMnxAs. We attribute this to the weaker hybridization in In1-xMnxAs than in Ga1-xMnxAs, that is not sufficient to split off states from the VBM to form the impurity-band-like states.

This work was performed under the approval of the Photon Factory Program Advisory Committee (Proposal No. 99G140). One of the authors (JO) acknowledges support from the Japan Society for the Promotion of Science for Young Scientists.