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# Radial Velocity Variations in Pulsating Ap Stars. II. 33 Librae 11footnote 1Based on observations made at McDonald Observatory

## 1 Introduction

The rapidly oscillating Ap stars (roAp) are a subclass of the magnetic A stars that pulsate in high order, low-degree modes (see review by Kurtz 1990). Much of our knowledge about the pulsations in roAp stars have come from photometric studies since the short periods of the oscillations (5–15 min) make it difficult to accumulate the high quality spectral data needed for radial velocity studies. Recently, radial velocity measurements have been made on several roAp stars and these are starting to yield exciting results.

Early investigations concentrated merely on detecting radial velocity (RV) variations in roAp stars primarily to confirm that pulsations were indeed responsible for the photometric variations and to measure the RV amplitude-to-photometric amplitude ratio (2$`K`$/$`\mathrm{\Delta }m`$) which is useful for comparing to values derived for other pulsating stars. The first succesful attempt at measuring the pulsational RV for an roAp star was done for HR 1217 by Matthews et al. (1988). The estimated 2$`K`$-amplitude for this star over the wavelength interval 4350 – 4500 Å was about 400 m s-1 which yielded a 2$`K`$/$`\mathrm{\Delta }m`$ of 59$`\pm `$12 km s-1 mag-1, a value comparable to that found in Cepheid-type variable stars. There was evidence that the RV amplitude varied with rotational phase since observations made on the previous night showed no significant RV variations above an amplitude of 130 m s-1 . Belmonte et al. (1989) detected RV oscillations in HR 1217 with a frequency of 2.72 mHz and an amplitude of 258 $`\pm `$ 60 m s-1 This yielded a 2$`K`$/$`\mathrm{\Delta }`$$`m`$ of $``$ 190 km s-1 mag-1, significantly higher than the Matthews et al. (1988) result.

RV measurements at much higher RV precision using a self-calibrating iodine absorption cell were subsequently made for two other roAp stars. Libbrecht (1988) measured an RV amplitude of about 42 m s-1 in $`\gamma `$ Equ based on observations spanning the wavelength interval 5322 – 5377 Å. This resulted in 2$`K`$/$`\mathrm{\Delta }m`$ = 26 km s-1 mag-1. Hatzes & Kürster (1994) placed an upper limit of 23 m s-1 to any RV variations of the roAp star $`\alpha `$ Cir based on spectral data spanning the wavelength interval 5365 – 5410 Å. This yielded 2$`K`$/$`\mathrm{\Delta }m`$ $`<`$ 10 km s-1 mag-1.

More detailed studies of roAp stars have established that the pulsational RV behavior for these stars can be quite complex with measured RV amplitudes differing by factors of 10–100 for the same star depending on the spectral region that is examined. In contrast to the low amplitude measured by Hatzes & Kürster (1994), Baldry et al. (1998) measured the RV pulsational amplitude for $`\alpha `$ Cir and found that this was as high as 1 km s-1 in some spectral regions. Furthermore, those spectral regions dominated by strong lines had a lower pulsational RV amplitude than weaker spectral lines.

Kanaan & Hatzes (1998; hereafter Paper I) presented RV measurements for $`\gamma `$ Equ derived using a number of spectral lines which showed that the pulsational RV amplitude depended not only on line strength, but on atomic species as well. Since weaker spectral lines are formed, on average, deeper in the stellar atmosphere the amplitude variations found in Paper I were interpreted as an atmospheric height effect resulting from a radial node situated in the stellar atmosphere. The line-by-line RV measurements for $`\gamma `$ Equ with more limited temporal and wavelength coverage by Kochukov & Ryabchikova (2001) confirmed the strong dependence of pulsation amplitudes from atomic species and phase differences for different elements and stages of ionization.

In retrospect these large variations in the measured value of 2$`K`$/$`\mathrm{\Delta }`$m in roAp stars are not surprising. Mkrtichian (1992) first noted that the spotty distribution of elements on roAp stars would greatly affect the measurement of the RV amplitude and consequently the RV-to-photometric amplitude ratio. A 2$`K`$/$`\mathrm{\Delta }`$m determination for roAp stars would be meaningless since it would depend on the spectral lines used for the RV determination. This seems to be confirmed by recent RV studies of these stars.

Baldry et al. (1998) found that approximately 15% of the wavelength bands they examined in $`\alpha `$ Cir showed a 180 phase shift to other bands. One explanation of such a bi-modal distribution is a horizontal node effect due to the inhomogeneous surface distribution of elements (Mkrtichian 1992, 1994). Alternatively, this bi-modal distribution in phases can result from different lines pulsating in opposite phases across a vertical atmospheric radial node (Baldry et al. 1998). The later is consistent with the amplitude variations in line strength found by Kanaan & Hatzes (1998) and the decline in photometric amplitude with increasing wavelength (Medupe & Kurtz 1998). Although these studies are suggestive of the presence of such a wave, this is not conclusive. Furthermore it may be difficult to disentangle the effects of the vertical standing waves to those due to the horizontal surface amplitude distributions of non-radial pulsations (NRP). Mkrtichian et al. (2000) suggested separating the horizontal and vertical atmospheric effects by using spectral lines that are formed at different atmospheric heights and that have a different horizontal abundance distribution across the stellar surface. Understanding the pulsations in roAp stars is indeed challenging, but the rewards may be great in that we could derive important information about the 3-dimensional structure (vertical and horizontal) of the pulsations. RV measurements will play a key role in such studies.

We have started a program to use precise RV measurements to study the pulsations in roAp stars. This program has already detected “broad-band” (i.e. computed over a large wavelength range) RV variations in the roAp stars HD 134214, HR 1217 (Hatzes et al. 1999a; Hatzes et al. 2002), 33 Lib (Hatzes et al. 1999b), and HD 122970 (Hatzes et al. 2000). A line-by-line analysis using high resolution ($`R`$ (=$`\lambda `$/$`\mathrm{\Delta }\lambda `$)$`>`$ 45,000) data covering a wide wavelength range has been made for relatively few roAp stars. If we are to understand the influence of the magnetic field, surface distribution of elements, and atmospheric structure on the characteristics of the pulsational RV variations then we must make these kinds of measurements for more of roAp stars spanning the available parameter space covered by these stars. Here we present a time series of precise RV measurements, both broad-band and line-by-line, for the roAp star 33 Lib.

## 2 The Star

33 Lib (=HD 137949) is a cool Ap star with an effective temperature of 7350 K (Ryabchikova et al. 1999) that has been classified earlier as a Cr-Si-Eu star. An effective magnetic field strength of $``$ $`+`$1600 Gauss has been measured for this star which is only slightly variable (Van den Heuvel 1971; Wolff 1975). Mathys et al. (1997) combined their data and all other available magnetic field measurements for this star and found evidence for a slow increase in the longitudinal field component at a rate of $``$ 20 G yr-1 which implied a rotational period $`>`$ 75 years.

The roAp status for this star was established by Kurtz (1982) who found a pulsational period of 8.272 min ($`\nu _1`$=2.01482 $`mHz`$). This star pulsates in essentially one mode, although Kurtz (1991) found evidence for a second frequency at 1975 $`\mu `$Hz which has yet to be confirmed. That work also detected the second harmonic at 2$`\nu _1`$ = 4.02956 $`mHz`$.

Belmonte et al. (1989) attempted to search for RV variations in 33 Lib using a Fabry-Perot interferometer and a stellar line at 5317 Å. Using more than 6 hours of data they found a peak in the power spectrum at the appropriate frequency and with an amplitude of 310 m s-1 ; however, due to the high noise level in the power spectrum this result was uncertain.

## 3 Observations

Observations of 33 Lib were made using the 2-d coudé spectrograph (Tull et al. 1995) of the 2.7-m telescope at McDonald Observatory on the night of 26 July 1997 between 3:15 UT and 5:26 UT. One focus of the instrument provides a resolving power $`R`$ (=$`\lambda `$/$`\mathrm{\Delta }\lambda `$) = 60,000 with a nominal wavelength coverage of 4000–10,000 Å in one exposure when used with a Tektronix 2048$`\times `$2048 CCD detector. Because of the short pulsation period of 33 Lib it was necessary to minimize the time between successive exposures. This was accomplished by binning the CCD by a factor of two perpendicular to the dispersion direction. This halved the detector readout time without sacrificing spectral resolution. A further reduction in readout time was accomplished by framing the CCD so as to record only those pixels on the detector covering the spectral range 4700 – 7000 Å. This binning and framing of the CCD resulted in a dead time of 15 secs (CCD readout and data storage). Exposure times were 50 secs resulting in a full duty cycle of 65 secs. Observations were made continuously one after another resulting in 86 independent observations.

## 4 Results

### 4.1 Broad Band RV Variations

Radial velocities were first computed using each full spectral order as these provided the best RV precision and resulted in a fast determination of the mean RV amplitude over a broad spectral region. Figure 1 shows the Discrete Fourier Transform (DFT) for the RV measurements from each of the spectral orders. The fundamental period, as marked by the vertical dotted line, is present in every spectral order except the one spanning 5878 – 6080 Å.

The measured RV frequencies are all consistent, to within the measurement errors, with the published photometric one. In the analysis that follows we will assume that the 8.272 min period ($`\nu `$ = 2.0148 mHz = 174.08 c d-1) is the only one that is present in all the spectral orders. A least squares sine fit was made to the RV amplitude in each spectral order keeping the period fixed at 8.272 min.

Precise stellar radial velocity measurements were made using an iodine absorption cell placed just before the entrance slit of the spectrograph during each observation. This technique is commonly used for measuring precise relative stellar radial velocities and a description of the it can be found elsewhere in the literature (Cochran & Hatzes 1994; Butler et al. 1996). A description of the RV analysis techique as applied to roAp stars can be found in Hatzes & Kürster (1992). Molecular iodine has useful lines in the wavelength range of 5000–6300 Å (14 spectral orders) which dictated the sub-framing of the CCD detector.

The pulsational amplitude ranged from a low of 7 m s-1 in the spectral order centred on 5928 Å to a high of 57 m s-1 in orders centred on 5728 Å and 5456 Å. It is also clear from Figure 1 that the pulsational amplitude is not a simple function of wavelength. (We caution the reader that the spectral order whose central wavelength is 5928 Å is contaminated by a plethora of atmospheric water lines and these may affect the RV amplitude derived from the full spectral order.)

### 4.2 RV Amplitude and Phase Variations of Individual Lines

To understand the RV pulsational behavior of 33 Lib as a function of atomic species and line strength we performed an RV analysis on individual spectral lines. The rich spectrum of iodine absorption lines enabled us to do so. Radial velocities were determined over a spectral region containing only a single line. Care was taken to select only unblended lines, although in some cases our analysis was performed on slightly blended lines for which the major contribution to the equivalent width came from one feature. Because of the increased noise level in the RV measurements of individual lines, it was often the case that the dominant peak in the Fourier transform was not always coincident with the photometric frequency. In these instances the statistical significance of the highest peak was assessed using the procedure outlined in Scargle (1982) and Horne & Baliunas (1986). Of those peaks which did not coincide with the photometric frequency, none were found to be statistically significant (the false alarm probability was always greater than 10%). Thus our line-by-line analysis did not show any conclusive evidence for the presence of an RV frequency that differed from the dominant photometric frequency ($`\nu _1`$=2.0148 mHz). Table 1 lists the least squares RV amplitude and relative phases (as a fractional pulsation period) of maximum RV amplitude. The relative pulsation phase was calculated using the time of RV maximum from a least squares fit that was phased with respect to the time of the first observation ($`JD`$ = 2,450,655.6383). In this convention phase 0.88 is near RV maximum. There appears to be significant phase variations for all spectral features that were measured along with a tentative line identification when possible. In our paper line identification were carried out based on line-lists of the Vienna Atomic Line Data base (VALD) (Piskunov et al. 1995), line-list for roAp star HD 122970 (Ryabchikova et al. 2000) and a line-list for Przybylski’s star (Cowley & Mathys 1998). The blends are marked in Table 1 by asterix and their wavelengths and identifications are listed below the primary line.

A major goal of this line-by-line analysis is to develop an approach for deriving both the horizontal and vertical structure to the pulsations. The horizontal effects can be studied if we have a knowledge of the surface distribution of elements on the star. It is well known from Doppler imagery that non-oscillating Ap stars have elements that are inhomogeneously distributed over the stellar surface (Hatzes 1991; Rice & Wehlau 1991,1994). If an element is concentrated in a localized spot, then the cancellation effect for non-radial modes will be smaller for the RV variations from this element. Such a “periodic spatial filter” can be used to derive additional information about the ($`l,m`$) quantum numbers of the nonradial modes (Mkrtichian 1994). Unfortunately, no Doppler image exists for 33 Lib due to long rotation period and there has been no rotational modulation of spectral features reported for this star. Thus we do not even have crude knowledge as to how elements are distributed on this star.

The study of any vertical structure to the pulsations requires that the acoustic amplitude and phases of a spectral lines be linked to a geometrical depth in the atmosphere. However, unlike for normal stars the effective optical depth of formation of a spectral line cannot be easily linked to a geometric depth in the atmosphere of a roAp stars. The inhomogeneous distribution of elements both horizontally and possibly vertically, as well as the presence of strong magnetic fields complicates the relationship between optical and geometric depths in roAp stars. The optical depth calculated under simple assumptions (e.g. no magnetic fields, no vertical stratification, etc.) may be considered as a very approximate depth scale for the study of vertical atmospheric cross-sections.

As a first approach we decided to link the equivalent widths of the Fe spectral lines, $`W_\lambda `$, with an optical depth, log $`\tau `$, of the line formation and use this scale for estimating the phase and amplitude distributions throughout the atmosphere. For this approximate log $`\tau `$ scale we assumed that there is no vertical stratification of Fe and other elements in the atmosphere of 33 Lib. This stratification may indeed be present as has been suspected for several elements in Ap stars (Babel & Lanz 1992; Ryabchikova et al. 2002). Lacking any knowledge of such stratification in 33 Lib this approach seems reasonable at least for Fe since this element is non-peculiar and has approximately a solar abundance in roAp stars (Ryabchikova et al. 2000). This log $`\tau `$ scale for Fe will be used as the standard scale for comparison with acoustic cross-sections using calculated log $`\tau `$ scales of other elements.

The tentative abundance determinations for all unblended lines of elements were done using a version of Kurucz’s program WIDTH9 modified by V.V. Tsymbal (Tavrian National University) and A.V. Yushchenko (Odessa National University) so that it could use input files in the VALD format. The optical depths $`\tau `$ of spectral line formation were calculated using the SYNTH-NEW code written by V.V. Tsymbal.

In cases where the atomic data were not present the VALD database (true mostly for rare earth elements), the optical depths were not calculated. For the model atmosphere of 33 Lib we used $`T_{eff}`$ = 7350 K, $`log`$$`g`$ = 4.4 (Ryabchikova et al. 1999). The microturbulent velocity of $`\zeta `$=2.0 $`kms^1`$ was derived by us using the unblended Fe I and Fe II lines.

Figure 2 shows the resulting $`W_\lambda `$–log $`\tau `$ dependence for Fe I (dots) and Fe II (open circles) lines in the range of $`W_\lambda `$=30–165 (mÅ). The dashed line shows the linear fit expressed as log $`\tau `$= $``$0.2132 $``$ 0.01560$`W_\lambda `$(mÅ). As expected the weaker lines are formed on average deeper in atmosphere than stronger ones.

#### 4.2.1 Fe lines

Figure 3 shows the amplitude, $`K`$ (top panels), and phase, $`\varphi `$ (bottom panels), variation for the Fe lines. (In this and all subsequent figures phases are in units of fraction of a pulsational period.) The panels are divided between those showing $`W_\lambda `$ (left) and log $`\tau `$ (right) as the ordinates. The equivalent width is a measured quantity, thus the $`K`$$`W_\lambda `$, $`\varphi `$$`W_\lambda `$ plots are model independent. On the other hand the calculated optical depth is dependent on the assumptions used in the model atmosphere. Because roAp stars have large magnetic fields, peculiar abundances, and inhomogeneous temperature and abundance profiles, both horizontally and vertically, the uncertainties in the log $`\tau `$ calculation are larger than for normal stars. The $`W_\lambda `$ – log $`\tau `$ mapping could change drastically with improved modeling. For this reason we show figures using both $`W_\lambda `$ and log $`\tau `$ as the ordinate.

There appears to be a weak increase in the pulsation amplitude with decreasing $`W_\lambda `$ and increasing log $`\tau `$ for Fe lines. However, the weaker lines also tend to have much larger errors in the amplitude measurement. This trend of increasing amplitude with decreasing line strength may just be an artifact of the larger measurement error for weak lines. Data of better quality is needed to establish this with certainty.

The $`\varphi `$$`W_\lambda `$, $`\varphi `$ – log $`\tau `$ diagrams for Fe lines do show, however, strong evidence for phase variability in the form of a phase jump of $`\mathrm{\Delta }\varphi `$ $``$ 0.3–0.5 at log $`\tau `$ $``$ $``$0.9.

#### 4.2.2 Rare earths and other elements

Rare earth elements are known to show the largest abundance anomalies and peculiarities in the atmospheres of Ap stars. Due to strong blending in 33 Lib the number of available unblended or partially blended rare earth elements (REE) lines was limited for our analysis (see Table 1.) Figure 4 shows the amplitude (left and right upper panels) and phase (left and right bottom panels) variations respectively for Gd II, Er II, La II, Ce II REE elements, and Ni I, Cr II and Ca I lines. Phase is usually displayed with values between 0 and 1 and with no information on the pulsation cycle. This can influence how one interprets the phase diagram. The lower points (clustered around $`\varphi `$ $``$ 0) have been replotted at $`\varphi `$ $``$ 1. Doing so makes these points more consistent with the trends shown by the phase of other spectral lines.

The Er II 5454.27 Å line shows the largest pulsation amplitude of 497 m/s (S/N=2.54) among measured lines. Again, similar to Fe lines, large errors in the amplitude determinations and small number of lines of REE, Ni, Cr II and Ca I lines prevents us from extracting reliable information about the amplitude dependence with equivalent width.

The spectral features of Gd II, Er II, La II, Ce II, Ni I, Ca I, and Cr II show a decrease in the pulsational phase with decreasing optical depth for log $`\tau `$ $`<`$ $``$ 1.4. There is also the distinct phase jump of $`\mathrm{\Delta }\varphi `$ $``$ 0.4 at log $`\tau `$ $``$ $``$1.3 that may be related to a similar phase jump at log $`\tau `$ $``$ $``$0.9 for the Fe lines. If both phase jumps are located at the same geometrical depth in the stellar atmosphere (most likely) then the difference $`\mathrm{\Delta }`$log $`\tau `$ $``$ $``$0.4 in optical depths may be attributed to the distortion of log $`\tau `$ scale due to different spatial (horizontal and vertical) abundance distributions of REE.

We identified a sufficient number of Nd lines to be able to separate these between singly and doubly ionized species. The resulting amplitude and phase dependence versus the $`W_\lambda `$ and log $`\tau `$ for Nd II (dots) and Nd III (open circles) lines are given respectively in the left and right panels in Figure 5. The $`K`$$`W_\lambda `$ relationship shows an increase in the pulsation amplitude with decreasing $`W_\lambda `$ which is not evident in the $`K`$–log $`\tau `$ diagrams. Again, large rms amplitude scatter for weak Nd II line prevents us from drawing reliable conclusions about the amplitude changes versus the depth in atmosphere. The phase dependence for Nd II lines shows a slight decrease in the pulsation phase for optical depths smaller than log $`\tau `$ = $``$1.6.

Three strong Nd III lines 5294.10 Å, 5102.42 Å (partially blended with Nd II 5102.39 Å line) and 6145.07 Å lines provided RV measurements of exceptional quality. All lines had comparable RV comparable amplitudes and their phases were consistent to within $`\pm `$0.005 of pulsation period. The relatively small scatter in the RV measurements of these lines may be due to the fact that they are formed, on average, in the same atmospheric layers.

The averaged RV measurements for Nd III 5102.42 Å and 5294.1 Å lines as a function of time are shown in Figure 6. Figure 7 shows the DFT amplitude spectrum of these data (top panel). The tallest peak with an amplitude of 184.3 m s-1 corresponds to known photometric frequency $`\nu _1`$=174.081 c d-1. The amplitude spectrum of the residuals obtained after pre-whitening the 174.081 c d-1 signal is shown at bottom panel in Figure 7 and it does not show any peaks above the noise peaks level of 38 m s-1 . The second harmonic of $`\nu _1`$ $`\nu _2`$=348.16 c d-1 which is found in the photometric data (Kurtz 1991) with an amplitude ratio A($`\nu _2`$)/A($`\nu _1`$) = 0.13 is not present in the Nd III data above the noise level. If we assume the same ratio of amplitudes of the first and second harmonic for the RV, then the expected RV amplitude of the second harmonic should be about 24 m s-1 – below our detection limits using radial velocities measured from the strong Nd III lines.

The striking feature about Figure 5 is that the mean phase of the Nd III lines differs by about 180 from the mean phase of the Nd II lines. This is shown more clearly in Figure 8. The bottom panel shows the averaged RV measurements of the four weak Nd II 5456.55 Å, 5614.28 Å, 5625.73 Å and 5761.69 Å lines phased to photometric period. The mean pulsation $`K`$-amplitude of Nd II lines is K=111 $`\pm `$ 45 m s-1. The top panel in Figure 8 shows the phased mean radial velocities measured of the two strong 5294.10 Å and 5102.42 Å Nd III lines. The mean $`K`$-amplitude for the Nd III lines is 175 $`\pm `$ 10 m s-1. Clearly, the Nd II and Nd III lines are pulsating almost 180 out-of-phase ($`\mathrm{\Delta }`$$`\varphi `$ = 0.46) with respect to each other.

The lower right panel of Figure 5 shows an obvious discrepancy in the log $`\tau `$ of Nd II and Nd III features. Both ionized species have a comparable range of optical depth, yet their pulsation phases are antiphase. This cannot be the case if both species were formed at the same depth in the atmosphere. This discrepancy can be resolved if the strong Nd III lines were in fact formed much higher in the stellar atmosphere and their calculated (under simplified assumptions about homogeneous vertical elemental distribution) approximate optical depths are essentially overestimated.

Normally, we expect the second ionized species to form in the deep atmospheric layers where the temperature is high or in the outer layers where the pressure is low. The $`\varphi `$$`W_\lambda `$ diagram (lower left of Figure 5) argues for the former. However, if Nd III lines are indeed formed at much higher layers then this could explain the differences in pulsational phase between Nd II and Nd III and points to the existence of a standing acoustic wave with a node in the upper atmosphere. We could not determine accurately the position of this node because the acoustic cross-sections are not well sampled by spectral lines at small optical depths; we can only estimate the position of this pulsation node as somewhere above log $`\tau `$ = $``$4.5 and that Nd III lines are formed above this node at essentially small log $`\tau `$. Support for this result also comes from Ryabchikova et al. (2002) who found by a trial-and-error approach in LTE line-profiles synthesis that Nd is strongly stratified in the atmosphere of $`\gamma `$ Equ and it has a thin overabundant (by more than 6 dex) layer above a height log $`\tau `$ $``$ $``$8.0. If a similar vertical stratification of Nd occurs in the atmosphere of 33 Lib, then this would alter the log $`\tau `$$`W_\lambda `$ relationship.

#### 4.2.3 Mean Phase and Amplitude Distributions

Figure 9 shows the amplitude (top panel) and phase (bottom panel) versus optical depths for unblended Fe, Cr, Gd, Er, La, Ce, V, Ca, Ti spectral lines. This log $`\tau `$-$`\varphi `$ diagram for the majority of unblended lines also shows evidence for the existence of phase variability in acoustic cross-sections. In particular, in addition to the phase jump at log $`\tau `$ $``$ $``$0.9 there is also evidence of slow phase changes above log $`\tau `$ $`<`$$``$0.9 and below log $`\tau `$ $`>`$ $``$3.0.

We also checked whether phase clustering which was found in Fe and REE elements lines was also present in all spectral lines and blends of 33 Lib. The histogram of relative pulsational phases for all lines is shown in Figure 10 (0.05 phase bins) and this shows a clear bi-modal distribution. Most spectral lines are centred on $`\varphi `$ = 0.88 with a spread that is consistent with a Gaussian distribution of half width, $`w`$ = 0.15. Nineteen of the spectral lines we examined had a pulsation phase near 0.425 or 164 apart from the phase of most other lines. These also appear to have a Gaussian distribution with half-width $`w`$ = 0.07. The individual Gaussian distributions are shown as thin lines in the figure while the thick line represents the sum of the two component distributions. The phase $`\varphi `$ 0.6 corresponds to borderline between the two distributions. This bi-modal distribution for 33 Lib is consistent with the Baldry et al. (1998) result for $`\alpha `$ Cir. Interestingly, the fraction of our spectral lines having a phase nearly 180 from the mean is about 17%, near the 15% fraction of the bands showing a 180 phase shift in $`\alpha `$ Cir found by Baldry et al (1998). The phases of the individual lines have a mean standard deviation of 0.09 which is consistent with the width of the smaller Gaussian. However, the standard deviation of the distribution of phases centred on 0.88 is larger than this by nearly a factor of two. This suggests there is additional variations that cannot be accounted for by the errors of the phase measurements.

The profile of the phase distribution on opposite sides of phase jump log $`\tau `$ $``$ $``$0.9 (which is interpreted in §5 as the second acoustic node) seems to contradict the pure standing wave picture which requires a sharp 180 phase jump and non-variable phase on opposite sides of acoustic node.

The phase diagrams of Figures 3, 4, and 9 appear to be a superposition of a step function (i.e. discontinuous jump in phase) along with a linear function of decreasing phase with log $`\tau `$. That is to say, the phase after (and possibly before) the phase jump at log $`\tau `$ $``$ $``$1 is not constant, rather it decreases linearly as one moves outward in the atmosphere (smaller values of log $`\tau `$). The running wave component and linear decrease in phase outward in the atmosphere can qualitatively explain the non-equality to 180 in the phase spacing between of centers of distributions of two gaussians in Figure 10.

To establish reliably the presence of running wave component in the atmosphere requires more accurate determinations of the phases than presented in this study.

#### 4.2.4 Effect of the magnetic field

The strong stellar magnetic fields can influence the pulsations in roAp and are believed to cause the high-overtone oblique pulsations with the axis of symmetry coincident with (Kurtz 1990) or close to (Bigot & Dziembowski 2002) the magnetic axis . The magnetic fields can also influence spectral lines through magnetic Zeeman splitting and lead to line broadening and intensification effects which can influence the depth of formation. It was thus natural to investigate whether the pulsational phase or amplitude of spectral lines correlated with their magnetic sensitivity. As a parameter of magnetic sensitivity the effective Lande factors $`g_{eff}`$ of spectral line transitions were taken from VALD data base compilation.

We found a puzzling, yet well defined dependence of the pulsation phase with effective Lande g-factors for some species. Figure 11 shows the pulsational phase versus effective Lande factors $`g_{eff}`$ dependencies for Fe I and Fe II, Gd II, La II, Cr II and Ca I lines. The phases are shown over 2 cycles (with the same data points) for better presentation of phase variability.

The relative pulsation phase rises linearly for lines with $`g_{eff}`$ $`>`$ 0.6 reaching a maximum at $`g_{eff}`$ $``$ 1.05 The phase then decreases for 1.05 $`<`$ $`g_{eff}`$$`<`$ 1.2. Over these intervals the phase variations form what appears to form an inverted ‘V’-shape. There is a discontinuity in the pulsation phase for $`g_{eff}`$ $`>`$ 1.4. The phase variations for these higher $`g_{eff}`$-lines decrease linearly with phase, but are shifted by about 0.5 in phase with respect to the linear trend seen for 1.1 $`<`$ $`g_{eff}`$$`<`$ 1.2. However, these points can form a continuous phase variation to the lower $`g_{eff}`$ lines if one considers that the spectral lines with $`g_{eff}`$ $`>`$ 1.4 are actually shifted by one complete pulsational cycle.

The right panel of Figure 11 shows the same diagram as the left panel, but for Nd II , Dy II , Er II and V II lines. These do not show any well defined dependence between phase and effective Lande factors. This discrepancy could be explained by different spatial distributions of these elements in comparison with Fe, Cr, Gd, La and Ca lines. Assuming the presence of a vertical acoustic wave in the atmosphere the pulsation phases variations versus the $`g_{eff}`$ for Fe, Cr, Ca, Gd and La lines may be considered as due to the strong influence of magnetic fields on the depth of formation of spectral lines.

According to the acoustic cross-sections of the atmosphere of 33 Lib the vertical scale of the acoustic wave is small and is comparable to the thickness of the line forming region of the stellar atmosphere. The left panel of Figure 11 suggests that magnetic intensification effects introduce changes in the line formation depth that is comparable to the vertical wavelength of the acoustic wave. Thus over this vertical distance there are significant phase changes.

However, the $`g_{eff}`$–K diagram in Figure 12 does not show a correlation between pulsation amplitudes versus the effective Lande g-factors. A $`g_{eff}`$–log $`\tau `$ relationship determined with the inclusion of magnetic effects on the line formation should establish whether the phase changes are due to variability of effective depth of line formation induced by the magnetic sensitivity of lines.

The approximately 2 hour duration of our RV data does not allow us to probe the origin of $`g_{eff}`$$`\varphi `$ dependence in 33 Lib. Future investigations with more accurate phase and amplitudes determinations and a better description of atmospheric elemental stratifications and magnetic intensification of lines are needed to get a better understanding of this effect.

## 5 Discussion and conclusions

Our pulsational phase data indicate the presence at least one pulsation node in the upper atmosphere, and probably a second one in the deeper atmospheric layers of 33 Lib. The strongest evidence of upper node comes from the RV variations for Nd II and Nd III which are almost 180 out-of-phase with each other (Fig. 8). Since Nd II and Nd III should be formed in different atmospheric layers these data provide convincing evidence for a upper atmospheric pulsational node. We estimate that the node is located above log $`\tau `$ $`<`$ $``$4.5.

A second phase jump in the lower atmosphere at log $`\tau `$ $``$ $``$0.9 is seen in the weak Fe spectral lines (Fig. 3) and this may be associated with another node. The weak Fe lines with log $`\tau `$ $`>`$ $``$0.9 oscillate out-of-phase ($`\mathrm{\Delta }\varphi `$ 0.3-0.5) with those of stronger lines formed at log $`\tau `$ $`<`$ $``$0.9. The mean relative phase of these four weak Fe I and Fe II lines is $`\varphi `$ $``$ 0.6, or about the same value that defines the border between the two distributions in Fig. 10. So, we suspect another, lower node below or at log $`\tau `$ $``$ $``$0.9 closer to the continuum formation level.

The hypothesis of two acoustic nodes in the atmosphere of 33 Lib can qualitatively explain the $``$ 17% fraction of spectral lines and blends showing out-of-phase oscillations in Figure 10. According to this hypothesis the upper node is located somewhere above log $`\tau `$ $``$ $``$4.5 and the second one below, or at log $`\tau `$ $``$ $``$0.9, closer to the continuum formation level. In this case the layers where the majority of spectral lines are formed are pulsating with relative phases centred around $`\varphi `$=0.88 and are between the two nodes. The other spectral lines that contribute to the smaller Gaussian distribution of phases centred on $`\varphi `$=0.425 are formed in two, out-of-phase pulsating layers: either below the lower node (log $`\tau `$ $`>`$ $``$0.9), where the weaker lines are formed or above the upper node (log $`\tau `$ $`<`$ $``$4.5) where the few Nd III lines and some strong blends are formed.

Theoretical work of Gautschy et al. (1998) supports our hypothesis about two radial pulsation nodes in the atmosphere of an roAp star. Gautschy et al. have calculated a sequence of models for roAp star with a temperature inversion in the upper atmospheric layers. These models predict two displacement nodes in the stellar atmosphere: one close to the continuum formation $`\tau `$ $``$ 2/3 and another at superficial layers (see Fig. 13 in their paper). The location of nodes in atmosphere is model and mode dependent, so the presence of two nodes in the line forming region is in principle theoretically possible.

The inverted ’V’-shaped variations in pulsational phase with the effective Lande g-factor (Fig. 11) in 33 Lib were unexpected. Stift & Leone (2003) presented an in-depth investigation of the increase in equivalent width of saturated lines under the influence of magnetic fields. Assuming 20 different Zeeman patterns (with the number of components ranging from 3 to 45) they calculated equivalent widths as a function of magnetic field strength and showed that the equivalent width can increase by up to factors of 10. Thus, the magnetic field may strongly affect the in-line absorption and hence the effective depth of formation and this could result in a effective Lande g-factor that is correlated with pulsation phase. This is consistent with phase changes across the atmosphere where the thickness of the line-forming region is comparable to the vertical wavelength of the acoustic wave, and that the influence of the magnetic field through intensification effect also occurs over this small region. Fig. 11 may thus reflect further evidence of a pulsation phase variability and running wave component in the stellar atmosphere. Further investigations of the effective Lande factor $`g_{eff}`$ versus pulsation phase in other roAp stars may prove fruitful.

Although RV variations have been measured for relatively few roAp stars, these have already shown a rather complex behavior. In order to interpret fully these variations it is essential to perform detailed spectral analyses of these stars with a special emphasis on the accurate determination of the depth of formation for each spectral line, accurate acoustic cross-sections of atmosphere in lines of different chemical elements, and the study of their variability over the rotation period. This would yield knowledge about the acoustic profiles and location of the radial node in different surface areas and with respect to magnetic axis.

On another hand, the acoustic cross-sections can also be used to refine the atmospheric models. The pulsation phase (and amplitude) distribution across the atmosphere is a unique and true link with the geometrical depth scale and could be used for atmospheric tomography. This tomograpic procedure should include the semi-empirical adjustment and tuning of the vertical and horizontal elemental distributions (the latter can be known in advance, from Doppler imaging) and physical conditions in the model of atmosphere until the best solution for phase and amplitude cross-sections versus geometric depths for different chemical elements is attained (and hence true transformation scales between EW, optical and geometrical depths obtained). For example, in our simplified approach for a model atmosphere of 33 Lib with homogeneous vertical distribution of Nd, the calculated optical depths suggest that Nd II and Nd III are formed at comparable optical depths which is inconsistent with the pulsational phases for Nd III (Fig 5).

The restoration of vertical atmospheric structure and geometrical depths of spectral line formation are only as accurate as the measured RV pulsation phases and amplitudes of spectral lines formed in different atmospheric layers. For the long duration (weeks) spectral observations it is possible to increase the resolution in geometrical depths across the line-forming atmosphere to $`10^3`$ or better.

Moreover, as the different p-modes having different oscillation frequencies are expected to have different depths for acoustic nodes in atmosphere (Gautschy et al., 1998), this will lead to the different phase (and amplitude) profiles in atmospheric cross-sections measured on the same spectral lines but on different oscillation frequencies (i.e. different modes). This expected effect gives an independent and additional tool to sounding the vertical acoustic structure of atmosphere and study vertical chemical abundances in multi-mode roAp stars using different cross-sections. Such an accurate tomographic analysis is beyond the scope of the current work and requires longer time series for an mono- or multi-mode roAp star, RV measurements of much larger number spectral lines, and data taken with better signal-to-noise ratio. These data can be used to glean valuable information on the 3-dimensional structure to the pulsations and the stellar atmosphere of roAp stars.

## 6 Acknowledgements

This research was supported by grant UP2-317 by the Civilian Research and Development Foundation (CRDF) during 1997-1999 and a grant by the German Academic Exchange Service (DAAD) during 2002. We express our sincerest thanks to T. Ryabchikova for making available to us linelist for roAp star HD 122970. DEM would like thank A. Gautschy for useful comments on his models of roAp stars and V.V. Tsymbal and A.V. Yushchenko for helpful comments on spectral synthesis and analysis codes. DEM acknowledges his work as part of research acitivity of the Astrophysical Research Center for the Structure and Evolution of the Cosmos (ARCSEC) which is supported by the Korean Science and Engineering Foundation.


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# Theoretical estimates of the logarithmic phonon spectral moment for monatomic liquids

## 1 Introduction

Moments of the phonon frequency distribution of systems in the liquid phase appear to set the timescales on which certain correlation functions decay, thus affecting the values of the transport coefficients to which they correspond by Green-Kubo relations ; so determining these coefficients requires the reliable estimation of the relevant moments. The comprehensive theory of monatomic liquids proposed by Wallace (see  for a review) allows one to estimate one of these moments, the logarithmic moment $`\mathrm{\Theta }_0^l`$, from experimental measurements of the liquid entropy, but for these applications one would like greater confidence that this estimate is a reliable one. In the first paper on this theory , it was shown that the resulting expression for entropy together with the estimate $`\mathrm{\Theta }_0^l\mathrm{\Theta }_0^\mathrm{c}`$, where $`\mathrm{\Theta }_0^\mathrm{c}`$ is the corresponding moment in the crystal phase (this estimate is explained below) reproduced the temperature dependence of the entropy for six elements to an accuracy of roughly $`2\%`$ from melt to three times the melting temperature, supporting both the general form for the entropy and the approximation for $`\mathrm{\Theta }_0^l`$. However, for most materials entropy data well above melting are unavailable, and one must ask a different question: If one computes $`\mathrm{\Theta }_0^l`$ from only a single entropy data point near melting, how reliable is the result? We will argue that this estimate is very good by considering data for 29 “normal melters” (elements like the six in , for which the theory claims $`\mathrm{\Theta }_0^\mathrm{c}\mathrm{\Theta }_0^l`$ is a good approximation), showing that $`\mathrm{\Theta }_0^l`$ computed from entropy data at the density of the liquid at melt at 1 bar closely matches $`\mathrm{\Theta }_0^\mathrm{c}`$ computed at the same density from neutron scattering data and other sources. The internal consistency of these two ways of estimating $`\mathrm{\Theta }_0^l`$ for normal melters, both provided by the same theory but utilizing independent sources of data, increases our confidence that the entropy estimates of $`\mathrm{\Theta }_0^l`$ will be trustworthy even for elements that are not normal melters, and thus aren’t expected to satisfy the $`\mathrm{\Theta }_0^\mathrm{c}\mathrm{\Theta }_0^l`$ approximation.

In Section 2 we use this theory to deduce the two ways of estimating $`\mathrm{\Theta }_0^l`$, one of which applies generally and one of which applies only to normal melters, and in Section 3 we use experimental data to compute the two estimates, finding that they match to $`7\%`$. Finally, in Section 4 we consider the significance of these results.

## 2 Two estimates of $`\mathrm{\Theta }_0^l`$ for normal melters

The theory of liquid dynamics that we use here was developed in response to two trends in the experimental data for monatomic liquids at melt : (1) The nuclear contribution to the specific heat tends to lie near $`3k`$ per atom in both crystal and liquid phases; and (2) the entropy of melting data at constant density naturally divide the liquids into two classes: the “normal melters,” for which the entropy clusters around $`0.8k`$ per atom, and the “anomalous melters,” for which the entropy of melting is much higher and which undergo significant electronic structure change (e.g., semimetal crystal to metal liquid) upon melting. The specific heat results suggest that the liquid undergoes collective harmonic motion much as the crystal does, and the entropy of melting data are naturally interpreted to show that the liquid, as opposed to the crystal, moves among $`w^N`$ potential valleys, where $`N`$ is the number of atoms and $`\mathrm{ln}w0.8`$, thus contributing an extra configurational entropy on melting, with the excess for the anomalous melters being due to the electronic structure change. These observations led to two hypotheses:

1. The potential landscape in which the atoms move in the liquid phase is dominated by approximately $`w^N`$ intersecting nearly-harmonic valleys, and the atomic motion is a combination of oscillations in one of these valleys and nearly instantaneous transitions from one valley to another called transits. Transits are responsible for diffusion.
2. The valleys fall into three categories: the few crystalline valleys in which the system exists as a single crystal, the more numerous symmetric valleys corresponding to configurations that retain some of the crystal symmetry, and the overwhelmingly numerically dominant random valleys, which retain no remnant symmetry and which all have the same depth and shape (and thus the same phonon frequency spectrum) in the large $`N`$ limit.

These hypotheses have been extensively tested (as summarized in ) and can be used to calculate thermodynamic quantities such as entropy per atom; in the classical limit, where most liquids reside, the result is (Section 4 of )

$$S^l=k\mathrm{ln}w+3k\left[\mathrm{ln}(T/\mathrm{\Theta }_0^l)+1\right]+S_{anh}^l+S_{bdy}^l+S_{el}^l+S_{mag}^l,$$
(1)
where $`S_{anh}^l`$, $`S_{bdy}^l`$, $`S_{el}^l`$, and $`S_{mag}^l`$ are the contributions to the entropy from anharmonicity, the presence of boundaries of the potential valleys, the thermal excitation of the electrons, and magnetic effects. (The anharmonic and boundary contributions are included in a single term, and the magnetic contribution is not included at all, in Section 4 of , but $`S_{mag}`$ is discussed on pp. 202-203 of .) Thus, if one can compute $`S_{anh}^l`$, $`S_{bdy}^l`$, $`S_{el}^l`$, and $`S_{mag}^l`$ at a given density (or argue that they are negligibly small), one can calculate $`\mathrm{\Theta }_0^l`$ from liquid entropy data at that density at a single temperature (or a range of temperatures, if data are available).

While the theory argues that this means of calculating $`\mathrm{\Theta }_0^l`$ is valid for all monatomic liquids, it also makes another prediction for the value of $`\mathrm{\Theta }_0^l`$ which applies only to the normal melters, namely that $`\mathrm{\Theta }_0^l`$ is nearly equal to $`\mathrm{\Theta }_0^\mathrm{c}`$ at the same density. The prediction comes about as follows (see Subsection 4.4 of ): The entropy per atom of the crystal phase in the classical limit is calculated from lattice dynamics to be

$$S^\mathrm{c}=3k\left[\mathrm{ln}(T/\mathrm{\Theta }_0^\mathrm{c})+1\right]+S_{anh}^\mathrm{c}+S_{el}^\mathrm{c}+S_{mag}^\mathrm{c},$$
(2)
where $`S_{anh}^\mathrm{c}`$, $`S_{el}^\mathrm{c}`$, and $`S_{mag}^\mathrm{c}`$ represent the contributions from anharmonicity, the electrons, and magnetic effects, respectively, so the entropy of melting at constant density $`\mathrm{\Delta }S`$ is given by

$`\mathrm{\Delta }S`$ $`=`$ $`S^l(T_m)S^\mathrm{c}(T_m)`$ (3)
$`=`$ $`k\mathrm{ln}w+3k\mathrm{ln}(\mathrm{\Theta }_0^\mathrm{c}/\mathrm{\Theta }_0^l)+\left(S_{anh}^lS_{anh}^\mathrm{c}\right)+`$
$`\left(S_{el}^lS_{el}^\mathrm{c}\right)+\left(S_{mag}^lS_{mag}^\mathrm{c}\right).`$
$`S_{bdy}^l`$ is omitted here because boundary effects are non-negligible only at temperatures well above melting. For a normal melter, the lack of significant change in electronic structure suggests that $`S_{el}^lS_{el}^\mathrm{c}`$, and assuming that anharmonic and magnetic effects are small (or at least comparable in the two phases), we predict $`\mathrm{\Delta }Sk\mathrm{ln}w+3k\mathrm{ln}(\mathrm{\Theta }_0^\mathrm{c}/\mathrm{\Theta }_0^l)`$. Experiment shows that for the normal melters $`\mathrm{\Delta }S=0.8k`$ with a small scatter, which strongly suggests that $`\mathrm{ln}w=0.8`$ (since $`w`$ is the only available parameter that is not strongly material-dependent) and that $`\mathrm{\Theta }_0^\mathrm{c}\mathrm{\Theta }_0^l`$, with anharmonicity and small differences between the two values of $`\mathrm{\Theta }_0`$ accounting for the scatter. Thus one should be able to estimate $`\mathrm{\Theta }_0^l`$ for normal melters reasonably closely by determining $`\mathrm{\Theta }_0^\mathrm{c}`$ from appropriate data.

If this interpretation of the entropy of melting data is correct, these two estimates of $`\mathrm{\Theta }_0^l`$ for normal melters should approximately match, which will in turn increase our confidence in estimates of $`\mathrm{\Theta }_0^l`$ from liquid entropy data for any liquid, normal or anomalous. Determining whether they do in fact match is the subject of the next Section.

## 3 Comparison of experimental estimates

Let $`\rho _{lm}`$ be the density of the liquid at melt at 1 bar (with the exception of Ar; see the Appendix). We will compare $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ and $`\mathrm{\Theta }_0^l(\rho _{lm})`$ for 29 normal melters for which accurate data are available.

To compute $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$, we consult neutron scattering or other data which give us $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{meas})`$, where $`\rho _{meas}`$ is some density not too far from $`\rho _{lm}`$, and $`\gamma ^{}`$, the high-temperature Grüneisen parameter. From these two quantities one can calculate $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ from the relation

$$\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})=\mathrm{\Theta }_0^\mathrm{c}(\rho _{meas})\left(\frac{\rho _{lm}}{\rho _{meas}}\right)^\gamma ^{},$$
(4)
which is highly accurate as long as $`|\rho _{lm}\rho _{meas}|`$ is not too large.

To compute $`\mathrm{\Theta }_0^l(\rho _{lm})`$ from liquid entropy data, we first define the harmonic contribution to the entropy $`S_{harm}^l`$ by

$$S_{harm}^l=k\mathrm{ln}w+3k\left[\mathrm{ln}(T/\mathrm{\Theta }_0^l)+1+\frac{1}{40}\left(\frac{\mathrm{\Theta }_2^l}{T}\right)^2\right],$$
(5)
where $`\mathrm{\Theta }_2^l`$ is the quadratic moment of the liquid phonon distribution. This is the same as the first two terms in Eq. (1) for the classical limit of the liquid entropy, carried to the next higher order term in $`T^2`$. Then if $`S_{expt}^l`$ is the experimental value of the liquid entropy at the melting temperature $`T_m`$ at 1 bar,

$$S_{expt}^l=S_{harm}^l(\rho _{lm},T_m)+S_{anh}^l+S_{el}^l+S_{mag}^l$$
(6)
(again, $`S_{bdy}^l`$ is negligible at melt), so to determine $`S_{harm}^l`$ (and thus $`\mathrm{\Theta }_0^l`$) we need $`\mathrm{\Theta }_2^l`$ and the remaining three terms on the right hand side of Eq. (6). The standard approximation $`\mathrm{\Theta }_2^l=e^{1/3}\mathrm{\Theta }_0^l`$ is perfectly reasonable here, since the $`\mathrm{\Theta }_2^l`$ term contributes less than $`1\%`$ to the entropy at the values of $`T_m`$ we consider, and we argue that the anharmonic and magnetic terms in the liquid at melt will be roughly equal to their counterparts in the crystal just before melt. (Recall that these two terms can be calculated for the crystal, because we have independent data for $`\mathrm{\Theta }_0^\mathrm{c}`$ and thus we can determine the harmonic contribution to the crystal entropy directly; once the electronic term is also found from theory, the anharmonic and magnetic parts are simply what’s left.) The electronic term can be calculated different ways for different materials; see the Appendix for a discussion of how $`S_{el}^l`$ was calculated for the materials here.

These calculations were performed for 29 normal melters, using the data collected in the Appendix, and the results are shown in Table 1.

In Figure 1, $`\mathrm{\Theta }_0^l(\rho _{lm})`$ is plotted against $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ for all 29 elements, along with the line $`\mathrm{\Theta }_0^l(\rho _{lm})=\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ for comparison. First, we note that all 29 points cluster around the line to good approximation; second, we note that most of the scatter is due to the systematic deviation of the seven materials indicated by solid circles, all but one of which (Mg) are transition metals. This could be due either to the larger uncertainty in the experimental entropy results for the transition metals or to the fact that some of these materials are weakly anomalous melters (the entropy of melting data for Mo and W particularly suggest this ).

Our data for all 29 materials show

$$\frac{\mathrm{\Theta }_0^l}{\mathrm{\Theta }_0^\mathrm{c}}=0.978\pm 0.063$$
(7)
at $`\rho _{lm}`$, or equivalently that the rms deviation of $`\mathrm{\Theta }_0^l/\mathrm{\Theta }_0^\mathrm{c}`$ from $`1`$ is $`0.067`$ at $`\rho _{lm}`$. As we explain in the Appendix, given the quality of our data we expect roughly 3% (at most 4%) errors in this ratio; so as the theory predicts, the two are equal to a high degree of approximation, and about half of the difference is accounted for by experimental error.

In contrast, if we consider analogous calculations for four anomalous melters, we find the results shown in Table 2.

The change in electronic structure at melt results in great changes in the interatomic forces, resulting in large changes in the phonon frequencies. For these materials, the approximation $`\mathrm{\Theta }_0^l=\mathrm{\Theta }_0^\mathrm{c}`$ would be grossly inaccurate; but as these elements are nearly-free-electron metals in the liquid phase, we expect the calculation of $`\mathrm{\Theta }_0^l`$ from entropy data to be quite reliable.

## 4 Conclusions

The theory used here gives us two ways to calculate $`\mathrm{\Theta }_0^l`$, one using liquid entropy data and valid for all monatomic liquids, and the other using crystal neutron scattering data and applicable only to “normal melters,” for which the crystal and liquid values of $`\mathrm{\Theta }_0`$ as a function of density are expected to agree approximately. This expectation is amply fulfilled by data from 29 normal melters, which show $`\mathrm{\Theta }_0^\mathrm{c}`$ and $`\mathrm{\Theta }_0^l`$ agreeing within a few percent. (Our expectation that $`\mathrm{\Theta }_0^\mathrm{c}`$ and $`\mathrm{\Theta }_0^l`$ of anomalous melters should strongly disagree is also verified.) This work nicely complements calculations by Wallace and Clements  for pseudopotential sodium, in which they found at $`\rho =0.925`$ g/cm3

$$\mathrm{\Theta }_0^{\mathrm{bcc}}=99.65\mathrm{K}\mathrm{and}\mathrm{\Theta }_0^l=98.7\mathrm{K},$$
(8)
which agrees very well with the experimental results for Na from Table 1. These results, supporting the internal consistency of this theory, suggest that estimates of $`\mathrm{\Theta }_0^l`$ from liquid entropy data for anomalous melters, such as those in Table 2, will be equally trustworthy; coupled with the theoretical result given in Eq. (8), they also show that theoretical methods have advanced to the point that a priori calculations of $`\mathrm{\Theta }_0^l`$, which will be important for the computation of transport coefficients in the liquid, are also reliable.
Appendix: Data and Sources
All of the data used to calculate $`\mathrm{\Theta }_0^l(\rho _{lm})`$ and $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ for the 33 elements we consider are recorded in Table 3. The entry in the “Structure” column indicates the structure of the crystal at melt; $`\rho _{meas}`$ is the density at which $`\mathrm{\Theta }_0^\mathrm{c}`$ was measured; $`\gamma ^{}`$ is the high-$`T`$ Grüneisen parameter; $`\rho _{lm}`$ is the density of the liquid at melt at 1 bar (except for Ar; see below); $`T_m`$ is the corresponding melting temperature; $`S_{expt}^l`$ is the experimentally measured entropy of the liquid at melt; $`S_{el}^l`$, $`S_{anh}^l`$, and $`S_{mag}^l`$ are the additional contributions to the total entropy from Eq. (1) ($`S_{bdy}^l`$ is negligible at $`T_m`$); and $`S_{harm}^l`$ is the harmonic contribution to the entropy determined from the other entropy data using Eq. (6). All densities are in g/cm3, all temperatures are in K, and all entropies are in $`k`$/atom. Data in parentheses are generally less reliable.

Most of these data are taken from information collected in various tables in . For example, the structure information is taken from Table 19.1, pp. 191ff. Values of $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{meas})`$ for materials in the first group were determined using crystal entropy data collected in Problem 19.8, p. 207 (neutron scattering data is either unavailable or was taken in a phase other than the one from which the crystal melts); the second, third, and fourth groups were determined using neutron scattering data recorded in Table 15.1, p. 153; and the final two elements were handled by taking high-$`T`$ neutron scattering data from  and inferring $`\mathrm{\Theta }_0^\mathrm{c}`$ at $`T_m`$ (see Figure 9 of ). These renormalized $`\mathrm{\Theta }_0^\mathrm{c}`$ include anharmonic contributions, so $`S_{anh}^l`$ was neglected for these elements. (The fact that $`\mathrm{\Theta }_0^\mathrm{c}`$ and $`\mathrm{\Theta }_0^l`$ are so close for these two materials \[see Table 1\] suggests that the crystal and liquid phases have approximately the same anharmonicity; this is also suggested by the specific heat data from Figure 1 of .) The corresponding values of $`\rho _{meas}`$ for all materials were calculated from the experimental temperatures using extensive tables of density-temperature data at 1 bar for the elements.

The $`\gamma ^{}`$ data are also found in Table 19.1 of  (except for the few values in square brackets, which are purely empirical estimates where data are unavailable), and the $`\rho _{lm}`$, $`T_m`$, and $`S_{expt}^l`$ data are from Table 21.1, pp. 220ff (again, except for Ar; see the next paragraph). The electronic entropy $`S_{el}^l`$ was determined for the elements in the first two groups using a free-electron model; $`S_{el}^l`$ for Ar is zero because Ar is not a metal; and results for the last two groups were computed using density of states calculations by Eriksson et al. . $`S_{anh}^l`$ was computed, as mentioned in the main text, by assuming it is equal to $`S_{anh}^\mathrm{c}`$, which is negligible for all but the last five materials in the list (see Tables 19.2 and 19.3, pp. 201 and 203 of ). Anharmonicity in the last two is taken into account by the renormalized $`\mathrm{\Theta }_0^\mathrm{c}`$ (see the previous paragraph), and for Cr, Mo, and W, $`S_{anh}^\mathrm{c}`$ (and thus $`S_{anh}^l`$) was estimated by combining anharmonic entropy calculations from  and Table 19.3 of  to extrapolate $`S_{anh}^\mathrm{c}`$ to the densities in question. Finally, $`S_{mag}`$ for ferromagnetic Ni and antiferromagnetic Cr were also taken from Table 19.3.

Special treatment was required for Ar because if $`\rho _{meas}`$ is the density at which the neutron scattering data were taken and $`\rho _{lm}`$ is the density of the liquid at melt at 1 bar, $`|\rho _{meas}\rho _{lm}|`$ is far too large for Eq. (4) to be reliable. Thus we decided to set $`\rho _{lm}=\rho _{meas}`$, as shown in Table 3, and used very extensive tabulated data of the Ar melt curve to find the pressure such that Ar would melt at the required density; from this we were able to infer the tabulated values for $`T_m`$ and $`S_{expt}^l`$, and from that point the calculations proceeded as with the other materials.

Finally, a few words are in order concerning the quality and accuracy of our data. On the crystal side, by comparing phonon moments computed from Born-von Kármán fits to various different sources of neutron scattering data, one sees that determinations of $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{meas})`$ are typically accurate to 0.5%; given that measurements of $`\gamma ^{}`$ typically have 10% error or less, an additional error of 2% or so is introduced by the computation of $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$. These errors are independent, so the final error in $`\mathrm{\Theta }_0^\mathrm{c}(\rho _{lm})`$ lies between 2 and 2.5%. For the liquid, comparison of liquid entropy data from separate high-quality compendia, such as  among others, indicates errors of $`\pm 0.5\%`$ for most values of $`S_{expt}^l`$. Various different electronic structure calculations of $`S_{el}^l`$ vary by 5-10% at most; these errors will affect our entropy results on about the 0.1% level for the materials in the first two groups and 1% for those in the last two groups. Finally, we estimate the error in $`S_{anh}^l+S_{mag}^l`$ to be about 0.5% of $`S_{expt}^l`$, so the harmonic part of the liquid entropy $`S_{harm}^l`$ (and thus $`\mathrm{\Theta }_0^l`$) will be trustworthy to between 1% and 1.5%. Thus the error in the ratio is at most 3 to 4%; this is the source of the error estimate given in Section 3.

Eight materials which have been studied in connection with melting previously but are not included in this analysis are Kr and Xe, for which there are no entropy data along the melt curve at sufficiently high compression (so they cannot be treated as Ar was); and Fe, Th, Sb, Bi, Ba, and Ca, for which there are no reliable calculations or estimates of $`S_{el}^l`$. This is a significant problem with Fe and Th, for which $`S_{el}^l`$ is expected to be large; it is not such a difficulty with the remaining four, but when combined with various other problems with their data (for example, neutron scattering was done on Ca in the fcc phase while the crystal actually melts from bcc), it is proper to neglect them here as well.

Acknowledgment

This work was supported by the U. S. Department of Energy through contract W-7405-ENG-36.


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# Electron propagation in crossed magnetic and electric fields

## 1 Introduction

The quasi–free propagation of electrons in strong external laser fields is known to play an important role for the interpretation of phenomena that cannot be described in perturbation theory: The quantum propagation of photoelectrons in a laser field is essential for the interpretation of non–linear effects such as the generation of plateaus in high–harmonic generation . More generally, one expects that a study of the quantum motion of matter waves in external fields will shed light on the occurrence of interesting interference phenomena. In addition, external fields offer a useful testing ground for analyzing the interplay between classical and quantum dynamics.

An impressive example for the application of a static external electric field in basic laser–atom physics is the so–called photodetachment microscope  which is used to determine electron affinities of negative ions with high accuracy. Similarly photodetachment studies in a magnetic field reveal oscillations in the photocurrent spectrum as a function of the energy of the emitted photoelectrons (for a collection of references and new experiments see ). The observed oscillatory structure is clearly related to the existence of Landau levels. In this paper we will analyze the quantum motion of electrons in crossed static magnetic and electric fields. One expects the subtle properties of a magnetic field to show up most clearly in two-dimensional motion in a plane perpendicular to the magnetic field. In this way one generates a Hall configuration with the electric field $`𝓔`$ (Hall field) orthogonal to the magnetic field $`𝓑`$.

A convenient way of achieving this goal consists in utilizing the method of Green functions. The Green function $`G(𝐫,𝐫^{};E)`$ is linked to the familiar time–dependent quantum propagator $`K(𝐫,t|𝐫^{},0)`$  by means of a Laplace transform :

$$G(𝐫,𝐫^{};E)=\frac{1}{\mathrm{i}\mathrm{}}_0^{\mathrm{}}dt\mathrm{e}^{\mathrm{i}Et/\mathrm{}}K(𝐫,t|𝐫^{},0),$$
(1)
where the propagator represents the probability amplitude for a particle to travel from $`𝐫`$ to $`𝐫^{}`$ in a fixed time $`t`$. The energy Green function corresponds to the same quantum travel, however with fixed energy $`E`$. It is important to realize that (1) will automatically lead to a retarded Green function, with a matter wave being generated at $`𝐫^{}`$ with part of it subsequently travelling to $`𝐫`$. For *free* particles the Green function is the well–known outgoing wave,

$$G(𝐫,𝐫^{};E)=\frac{m}{2\pi \mathrm{}^2}\frac{\mathrm{exp}(ik|𝐫𝐫^{}|)}{|𝐫𝐫^{}|}$$
(2)
with $`k=\sqrt{2mE}/\mathrm{}`$ being the wave number. In external fields, (2) will be modified as the wave leaves the source point $`𝐫^{}`$. If there are $`K`$ classical ($`cl`$) trajectories connecting $`𝐫^{}`$ and $`𝐫`$, we have to sum over $`K`$ amplitudes in order to obtain the Green function in semiclassical ($`sc`$) approximation:

$$G_{sc}(𝐫,𝐫^{};E)=\underset{k=0}{\overset{K}{}}A_k\mathrm{exp}\left(\frac{i}{\mathrm{}}W_{cl}^k(𝐫,𝐫^{};E)\right).$$
(3)
For the quadratic potentials considered here, the amplitudes $`A_k`$ are independent of $`𝐫`$ and $`𝐫^{}`$ and are not written down explicitly. What matters here is Hamilton’s characteristic function $`W_{cl}^k(𝐫,𝐫^{};E)`$ for path number $`k`$. $`W`$ is also known as the reduced classical action. It is related to the classical action $`S_{cl}(𝐫,𝐫^{};t_k)`$ via the Legendre transformation:

$$S_{cl}(𝐫,𝐫^{};t_k)=W_{cl}^k(𝐫,𝐫^{};E)Et_k.$$
(4)
Here $`t_k`$ is the travel time along the classical path number $`k`$. Since the Green function can be interpreted as the wave function of the moving electron, with $`𝐫^{}`$ being the starting point, we can readily calculate the current density $`𝐣_{sc}(𝐫)`$ of the electron. According to the laws of classical mechanics, the classical momentum of a particle can be derived from Hamilton’s characteristic function:

$$𝐩_{cl}^k=_𝐫W_{cl}^k(𝐫,𝐫^{};E).$$
(5)
It is well known that cycloids describe the classical motion of classical electrons in a combined electric and magnetic field. However, the *average* classical velocity of an electron moving in a plane orthogonal to the $`𝓑`$–field is the drift velocity, $`|𝐯_d|=|𝓔|/|𝓑|`$, which is the same for each path $`k`$. In view of (3) we may therefore write

$$𝐣_{cl}(𝐫)=e\rho (𝐫)𝐯_d,$$
(6)
where $`𝐣`$ and $`\rho (𝐫)=|G_{sc}(𝐫,𝐫^{};E)|^2`$ have been properly averaged.

What we have demonstrated here is that, by calculating the Green function with outgoing–wave boundary conditions we will automatically obtain the $`𝓔\times 𝓑`$–drift in the classical limit. As will be shown below, the Green function also contains information to what extent an electron with energy $`E`$ will participate in the drift motion. To put it in a more formal way: By utilizing the appropriate Green function we can calculate the local density of states $`n(𝐫,E)`$, which plays a central role for calculating the spatial flow pattern of matter waves in external fields. To see this more clearly, we rewrite the operator equation for $`G`$,

$$(EH)G(𝐫,𝐫^{};E)=\delta (𝐫𝐫^{})$$
(7)
in terms of a formal solution

$$G(𝐫,𝐫^{};E)=𝐫\left|\frac{1}{EH+iϵ}\right|𝐫^{}$$
(8)
where $`ϵ=0^+`$ takes care of the outgoing boundary condition. An eigenstate expansion of (8) then yields

$$G(𝐫,𝐫^{};E)=\underset{l}{}\frac{𝐫|\mathrm{\Psi }_l\mathrm{\Psi }_l|𝐫^{}}{EE_l+iϵ}$$
(9)
where $`\mathrm{\Psi }_l(𝐫)=𝐫|\mathrm{\Psi }_l`$ is the $`l`$th eigenfunction of H with energy $`E_l`$. Defining the so–called local density of states

$$n(𝐫,E):=\underset{l}{}|\mathrm{\Psi }_l(𝐫)|^2\delta (EE_l)$$
(10)
we obtain from (8)

$$n(𝐫,E)=\frac{1}{\pi }\text{Im}\{G(𝐫,𝐫;E)\}$$
(11)
It is the imaginary part of the Green function which governs the current of the corresponding quantum motion. Therefore, the magnitude of $`n(𝐫,E)`$ determines to which extent an electron that travels through $`𝐫`$ with an energy $`E`$ will participate in the motion (here the $`𝓔\times 𝓑`$ drift).

From the gauge property of the Green function in static electromagnetic fields,

$$G_{𝓔,𝓑}(𝐫,𝐫^{};E)=\mathrm{exp}\left[\frac{iq}{2\mathrm{}c}𝓑(𝐫^{}\times 𝐫)\right]G_{𝓔,𝓑}(𝐫𝐫^{},𝐨;E+q𝐫^{}𝓔)$$
(12)
with $`q=e`$ in our case. In the following we will call

$$n(E)=n(𝐫=𝐨,E)$$
(13)
the density of states because $`n(𝐫,E)`$ is readily obtained from (12). In this paper we will calculate the density of states $`n(E)`$ for two-dimensional motion in perpendicular, homogeneous electric and magnetic fields. All necessary results will be derived here; they are based on a more general approach that is described in detail in . For a wave function approach we would like to refer to .

## 2 Electric field effects in two–dimensional motion

In the absence of an electric field, the three-dimensional Green function for a uniform magnetic field was obtained in closed form in . Also, for a purely magnetic field, the two-dimensional density of states is known  to show a spike-like structure, formally written as a superposition of discrete $`\delta `$–distributions positioned at the Landau levels at $`E=(2k+1)\mathrm{}\omega _L`$, where $`\omega _L=e/(2m)`$ denotes the Larmor frequency:

$$n_𝓑^{(2D)}(E)=\frac{e}{2\pi \mathrm{}}\underset{k=0}{\overset{\mathrm{}}{}}\delta \left(E\mathrm{}\omega _L[2k+1]\right).$$
(14)
As we will show below, the presence of an electric field broadens the $`\delta `$–distribution of the $`k`$th Landau level into a smooth function of overall Gaussian form that is modulated into $`k+1`$ distinct sublevels.

The desired propagator is governed by the Hamiltonian of a 2D-electron in crossed fields,

$$𝐇_{𝓔\times 𝓑}^{(2D)}=\frac{p_x^2+p_y^2}{2m}+\frac{1}{2}m\omega _L^2\left(x^2+y^2\right)𝐫_{}𝐅_{}p_yx\omega _L+p_xy\omega _L,$$
(15)
where $`𝐅_{}=e𝓔_{\mathbf{}}`$ denotes the electric force in the $`x`$$`y`$-plane. The result is :

$$K_{𝓔\times 𝓑}^{(2D)}(𝐨,t|𝐨,0)=\frac{\mathrm{}m\omega _L}{2\pi \mathrm{}\mathrm{sin}(\omega _Lt)}\mathrm{exp}\left\{\frac{\mathrm{}F_{}^2t}{8m\mathrm{}\omega _L^2}\left[\omega _Lt\mathrm{cot}\left(\omega _Lt\right)1\right]\right\}.$$
(16)
To account for the effects of the electron spin, we note that the spin adds a constant term $`\pm \frac{1}{2}g\mu _B=\pm \frac{1}{2}g\mathrm{}\omega _L`$ to the Hamiltonian and thus merely shifts the energy by this amount . The spin dependent densities of states become

$$n_,(E)=n\left(E\pm \frac{1}{2}g\mathrm{}\omega _L\right)$$
(17)
and the total density of states including spin can be mapped back to the one without spin: $`n_{}(E)=n_{}(E)+n_{}(E)`$. Thus we evaluate $`n(E)`$ and defer the inclusion of spin for the moment.

For the discussion of the density of states in crossed fields it is useful to transform the trigonometric functions in the propagator into a sum over Landau levels. This can be done using the identity

$$\frac{\mathrm{exp}[\alpha \mathrm{coth}(z)]}{\mathrm{sinh}(z)}=2\mathrm{}^\alpha \underset{k=0}{\overset{\mathrm{}}{}}\mathrm{L}_\mathrm{k}^{(0)}(2\alpha )\mathrm{exp}\left[2\mathrm{z}\left(\mathrm{k}+\frac{1}{2}\right)\right],$$
(18)
which follows after substituting $`t=\mathrm{exp}(z)`$ in the generating function of the Laguerre polynomials $`\mathrm{L}_\mathrm{k}^{(0)}(\mathrm{z})`$ . The imaginary part of the Green function therefore reads

$$n_{𝓔\times 𝓑}(E)=\frac{1}{\pi }\mathrm{}\left[G_{𝓔\times 𝓑}^{(2D)}(𝐨,𝐨;E)\right]=\underset{k=0}{\overset{\mathrm{}}{}}n_{k,𝓔\times 𝓑}(E),$$
(19)
where the partial density of states assigned to the $`k`$th Landau level is given by:

$`n_{k,𝓔\times 𝓑}(E)`$ $`=`$ $`{\displaystyle \frac{m\omega _L}{2\pi ^2\mathrm{}^2}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}t\mathrm{}^{\mathrm{\Gamma }^2t^2/(4\mathrm{}^2)\mathrm{}tE_k/\mathrm{}}\mathrm{L}_\mathrm{k}^{(0)}\left({\displaystyle \frac{\mathrm{\Gamma }^2\mathrm{t}^2}{2\mathrm{}^2}}\right)`$ (20)
$`=`$ $`{\displaystyle \frac{1}{2^{k+1}k!\pi ^{3/2}l^2\mathrm{\Gamma }}}\mathrm{}^{E_k^2/\mathrm{\Gamma }^2}\left[\mathrm{H}_\mathrm{k}\left(\mathrm{E}_\mathrm{k}/\mathrm{\Gamma }\right)\right]^2.`$
Here, the level width parameter

$$\mathrm{\Gamma }=F_{}l$$
(21)
is related to the magnetic length $`l=\sqrt{\mathrm{}/(e)}`$, and $`E_k`$ denotes the effective energy shift for the $`k`$th level:

$$E_k=E\mathrm{\Gamma }^2/(4\mathrm{}\omega _L)(2k+1)\mathrm{}\omega _L.$$
(22)
In eq. (20), we evaluated the integral over $`t`$ and expressed the result in terms of Hermite polynomials $`\mathrm{H}_\mathrm{k}(\mathrm{z})`$ . The density of states is identical to a sum over the probability densities of the eigenstates of a one-dimensional harmonic oscillator

$$\left|u_k(\xi )\right|^2=\frac{1}{2^kk!\sqrt{\pi }}\mathrm{}^{\xi ^2}\left[\mathrm{H}_\mathrm{k}\left(\xi \right)\right]^2.$$
(23)
It should be emphasized that the oscillator functions depend here on the energy $`E`$ and not on a space variable. The dimensionless energy variable reads $`\xi =E_k/\mathrm{\Gamma }=E_k/(F_{}l)`$, with the $`k`$th eigenstate being centered around the $`k`$th Landau level, apart from an overall shift $`\mathrm{\Gamma }^2/(4\mathrm{}\omega _L)=\frac{m}{2}(_{}/)^2`$ accounting for the kinetic energy of the drifting electrons. This result is also consistent with the mapping of the original Hamiltonian in crossed fields in eq. (15) to the Hamiltonian of a shifted harmonic oscillator. Details of the corresponding canonical transformation and its unitary representation are presented in Ref. . The total contribution of the $`k`$th Landau level integrated over energy-space is readily available from the normalization of the oscillator eigenstates:

$$_{\mathrm{}}^{\mathrm{}}En_{k,𝓔\times 𝓑}(E)=\frac{e}{2\pi \mathrm{}}_{\mathrm{}}^{\mathrm{}}\xi \left|u_k(\xi )\right|^2=\frac{e}{2\pi \mathrm{}}.$$
(24)
This result reflects the quantization of each Landau level in a purely magnetic field, as given by eq. (14). In the context with fermionic matter waves, as discussed in the next section, there is another important quantity: the energy–integrated density of states $`N(E_F)`$, integrated up to the Fermi energy $`E_F`$ of the system,

$$N(E_F)=_{\mathrm{}}^{E_F}En(E).$$
(25)
(A recursive evaluation scheme allows to express $`N(E_F)`$ as a sum over error functions, but we omit the result here.)

For each Landau level $`k`$, the density of states has a Gaussian envelope with width $`\mathrm{\Gamma }`$ that is split into $`k+1`$ intervals by the $`k`$ simple zeroes $`\xi _{k,j}`$ ($`j=1,\mathrm{},k`$) of the polynomial $`\mathrm{H}_\mathrm{k}(\xi )`$. In fig. 1, we plot the resulting density of states for various electric field strengths $`_{}`$. For small $`_{}`$, the overlap between adjacent Landau levels is negligible, as the density of states drops off exponentially between them. With increasing electric field, the Landau levels broaden and finally coalesce. We infer from eq. (23) that the classical turning point, $`\xi _k^{\mathrm{tp}}=\sqrt{2k+1}`$, provides a practical measure for the width of the partial density of states $`n_{k,𝓔\times 𝓑}(E)`$. The classically allowed region in energy between two Landau levels $`k1`$, $`k`$ is then given by the ratio:

$$\frac{\mathrm{half}\mathrm{widths}\mathrm{of}\mathrm{adjacent}\mathrm{levels}\mathrm{\Gamma }(\xi _{k1}^{\mathrm{tp}}+\xi _k^{\mathrm{tp}})}{\mathrm{level}\mathrm{spacing}\mathrm{\hspace{0.33em}2}\mathrm{}\omega _L}=\frac{m}{\sqrt{e\mathrm{}}}\left(\sqrt{2k1}+\sqrt{2k+1}\right)\frac{_{}}{^{3/2}}.$$
(26)
The overall width of the modulated Landau levels increases with $`k^{1/2}`$. Note that all features of the level density of states, including the nodes, scale linearly in width with the electric field $`_{}`$. We conclude that for small magnetic fields, many Landau levels overlap, and the density of states becomes smooth. In the limit $`0`$, an exact expression for the two-dimensional density of states in a purely electric field may be extracted from eq. (16):

$$n_𝓔(E)=\frac{1}{\pi }\mathrm{}\left[G_𝓔^{(2D)}(𝐨,𝐨;E)\right]=\frac{m}{2\pi \mathrm{}^2}\left[\frac{1}{3}\mathrm{Ai}_1\left(\mathrm{\Lambda }\mathrm{E}\right)\right],$$
(27)
where $`\mathrm{\Lambda }=2[m/(\mathrm{}e_{})^2]^{1/3}`$, and $`\mathrm{Ai}_1(\mathrm{z})=_0^\mathrm{z}\mathrm{x}\mathrm{Ai}(\mathrm{x})`$ denotes the integral of the Airy function . If additionally $`_{}0`$, the constant density of states of a free two-dimensional electron gas is recovered: $`n_{\mathrm{free}}(E)=\mathrm{\Theta }(E)m/(2\pi \mathrm{}^2)`$.

## 3 Quantum motion of a dilute Fermi gas in two dimensions

For a non–interacting, i.e. dilute, gas of charged fermions that move against a uniformly charged background, the Pauli principle prevents more than single occupancy of each energy quantum state. For such a dilute low–temperature gas, the available states are filled up to the Fermi level. Hence, the number of occupied states is given by (25). Since the electrons are flowing at a right angle to the electric field and not parallel to $`𝓔_{}`$, it is possible to introduce a local Fermi level

$$E_F(𝐫)=E_F(𝐨)q𝐫𝓔$$
(28)
which takes into account that all energy levels are tilted in the direction of the electric field. In view of (12) we conclude that there is translational invariance in the sense that

$$G_{𝓔\times 𝓑}(𝐫,𝐫;E_F(𝐫))=G_{𝓔\times 𝓑}(𝐨,𝐨;E_F(𝐨)).$$
(29)
The exponential suppression of the density of states between Landau levels has profound implications on the conductivity in a two-dimensional system, including the resistivity plateaus observed in the quantum Hall effect (QHE), as we show now. In a simple Drude-like model we may model the dynamics of the electrons by the electric and Lorentz forces amended with a term that incorporates elastic scattering via a relaxation time $`\tau (E)`$:

$$m\frac{𝐯}{t}=e𝓔+e𝐯\times \frac{m}{\tau }𝐯.$$
(30)
Under stationary conditions $`𝐯`$ is constant and together with the current density $`𝐣=ne𝐯`$ the components of the conductivity tensor $`𝐣=\sigma 𝓔`$ become

$$\sigma (E)=\frac{e^2n(E)\tau (E)}{m}\frac{1}{1+\omega _C^2\tau (E)^2}\left(\begin{array}{cc}1& \omega _C\tau (E)\\ \omega _C\tau (E)& 1\end{array}\right),$$
(31)
where $`\omega _C=2\omega _L=eB/m`$. For $`T0`$, the total conductivity is obtained by integrating over the occupied energy range

$$\sigma =_{\mathrm{}}^{E_F}E\sigma (E).$$
(32)
The availability of empty states limits significant scattering to an energy range of order $`k_BT`$ around $`E_F`$. For energies $`E`$ far from the Fermi energy, $`\tau (E)\mathrm{}`$. In strong magnetic fields, the relaxation time $`\tau (E)`$ thus satisfies $`[\omega _C\tau (E)]^21`$ and the transversal component $`\sigma _{xy}`$ mirrors the integrated density of states $`N(E_F)`$

$$\sigma _{xy}=\frac{e}{}_{\mathrm{}}^{E_F}E\frac{n(E)}{1+[\omega _C\tau (E)]^2}=\frac{e}{}N(E_F),$$
(33)
whereas the longitudinal conductivity $`\sigma _{xx}`$ is dominated by contributions in the vicinity of the Fermi energy:

$$\sigma _{xx}=\frac{e}{}_{\mathrm{}}^{E_F}E\frac{n(E)\omega _C\tau (E)}{1+\omega _C^2\tau (E)^2}k_BT\frac{e}{}n(E_F)\frac{\omega _C\tau (E_F)}{1+\omega _C^2\tau (E_F)^2}.$$
(34)
Thus, the longitudinal conductivity is proportional to the density of states at $`E_F`$. Finally, we note that the resistivity tensor is related to $`\sigma _{xx}`$ and $`\sigma _{xy}`$ via:

$$\rho _{xy}=\frac{\sigma _{xy}}{\sigma _{xx}^2+\sigma _{xy}^2},\rho _{xx}=\frac{\sigma _{xx}}{\sigma _{xx}^2+\sigma _{xy}^2}.$$
(35)
From eq. (24), it is clear that $`\rho _{xy}`$ is quantized between Landau levels. If $`E_F`$ lies in the gap between the $`(k1)`$th and $`k`$th level, $`n(E_F)0`$ is exponentially suppressed, $`N(E_F)=ke/(2\pi \mathrm{})`$ and therefore

$$\rho _{xx}0,\rho _{xy}\frac{2\pi \mathrm{}}{ke^2},$$
(36)
where, at $`T0`$, the deviations are of the order $`\mathrm{exp}(\mathrm{}^2\omega _L^2/\mathrm{\Gamma }^2)=\mathrm{exp}[e\mathrm{}^3/(4m^2_{}^2)]`$.

It is interesting to see how single–particle effects can contribute to the existence of conductivity quantization.

### 3.1 Non-integer filling factors

We now exploit the fact that the density of states does not only vanish between Landau levels, but also within these levels whenever $`E_F`$ coincides with one of the zeroes $`\xi _{k,j}`$ of the individual Hermite polynomials $`\mathrm{H}_\mathrm{k}\left(\mathrm{E}_\mathrm{k}/\mathrm{\Gamma }\right)`$ in eq. (20). In the vicinity of these zeroes, an additional plateau-like structure in the Hall resistivity $`\rho _{xy}`$ will appear. There, the suppression of the density of states is only quadratic in $`E`$. Therefore, these plateaus behave differently from the ones due to the integer quantum Hall effect in eq. (36). Continuing the notation employed above, the new set of plateaus is characterized by non-integer filling factors $`\kappa `$:

$$\rho _{xy}=\frac{2\pi \mathrm{}}{\kappa _{k,j}e^2}.$$
(37)
The values of $`\kappa `$ are obtained by integrating the density of states up to the zeroes of the Hermite polynomial. A non-integer $`\kappa `$ is closely related to the probability of finding a particle between the nodes of the $`k`$th oscillator eigenstate in eq. (23). Adding $`\xi _{k,0}=\mathrm{}`$, $`\xi _{k,k+1}=\mathrm{}`$ to the list of zeroes of $`u_k(\xi )`$, the contribution $`\mathrm{\Delta }_{k,j}`$ of the interval between two neighbouring nodes in the $`k`$th level becomes

$$\mathrm{\Delta }_{k,j}=_{\xi _{k,j1}}^{\xi _{k,j}}\xi \left|u_k(\xi )\right|^2,\mathrm{yielding}\kappa _{k,j}=k+\underset{i=1}{\overset{j}{}}\mathrm{\Delta }_{k,i}.$$
(38)
Note that the sum $`_{i=1}^{k+1}\mathrm{\Delta }_{k,i}=1`$ represents the entire level $`k`$ and thus must attain unit value. For $`j=0`$, $`\kappa _{k,0}=k`$, and the integer quantum Hall effect in eq. (36) is recovered, while the condition $`j>0`$ yields fractional values for $`\kappa _{k,j}`$. The parity $`(1)^k`$ of the functions $`u_k(\xi )`$ implies $`u_k(0)=0`$ for odd $`k`$, and thus the existence of half-integer filling factors: $`\kappa _{1,1}=3/2`$, $`\kappa _{3,2}=7/2`$, etc. The other intervals lead to irrational filling factors that, however, are surprisingly close to simple fractions. They occur for $`k2`$. In the third Landau level ($`k=2`$), we obtain with $`\xi _{2,2}=\xi _{2,1}=1/\sqrt{2}`$ from eq. (38):

$$\mathrm{\Delta }_{2,1}=\mathrm{\Delta }_{2,3}=\frac{1}{\sqrt{2\pi \mathrm{}}}+\frac{1}{2}\mathrm{erfc}\left(\frac{1}{\sqrt{2}}\right)=0.400626\mathrm{},$$
(39)
(where $`\mathrm{}=2.718281\mathrm{}`$ and $`\mathrm{erfc}(\mathrm{x})`$ denotes an error function ). Hence $`\mathrm{\Delta }_{2,2}=12\mathrm{\Delta }_{2,1}=0.198748\mathrm{}`$. The splittings are very well approximated by the rational sequence $`(\frac{2}{5},\frac{1}{5},\frac{2}{5})`$. Similarly we get for $`k=3`$ $`\mathrm{\Delta }_{3,1}=\mathrm{\Delta }_{3,4}=0.349992\mathrm{}`$, and $`\mathrm{\Delta }_{3,2}=\mathrm{\Delta }_{3,3}=0.150007\mathrm{}`$ leading to the sequence $`(\frac{7}{20},\frac{3}{20},\frac{3}{20},\frac{7}{20})`$. The plateaus in the integrated density of states and transversal resistivity, respectively, due to the fractional values of $`\kappa `$, are easily identified in all figures.

### 3.2 Resistivity plots

Early experiments to measure the Hall resistivity were performed with fixed magnetic field while effectively changing the Fermi energy of the system . A more common experimental configuration fixes the Fermi energy and records $`\rho _{xx}`$ and $`\rho _{xy}`$ as a function of $``$ . The dependence is shown in fig. 2. In both setups, the transversal current vanishes ($`j_y=0`$), yielding an implicit expression for the Hall field $`_y`$:

$$_y=\rho _{xy}(,_y,E_F)j_x,$$
(40)
that can be solved for $`_y`$ under the constraint of a constant longitudinal current density $`j_x`$.

The physics behind (40) is that we allow for charge fluctuations due to the presence of external particle reservoirs that feed the electron current. It is interesting to see how the changing number $`N(E_F,)`$ of mobile carriers that participate in the transport generates plateaus in the resistivity. They can be regarded as quantum fluctuations about the classical Hall resistance (see fig.2). Fluctuations in $`N(E_F)`$ may in turn lead to changes in $`E_F`$, a possibility which we have not taken into account here. This problem is difficult; it cannot be solved within the simple approach presented in this paper.

In practice, interpretation of the plots is impeded by the simultaneous presence of two spin populations. Depending on the spin splitting, we expect different fractions of the resistivity quantum $`h/e^2`$ to occur in the QHE. Let us first consider the case of a very small spin splitting ($`g0`$). In this case, the spin dependent (integrated) density of states differs from the spin independent quantities merely by a factor of two. According to eqs. (36) and (37), the principal plateaus of the Hall resistivity due to a completed Landau level are then located at $`\rho _{xy}=2\pi \mathrm{}/(fe^2)`$ with $`f=2,4,6,\mathrm{}`$, while the additional plateaus related to the nodes of $`u_k(x)`$ are characterized by $`f=3,\frac{24}{5},\frac{26}{5},\frac{67}{10},7`$ etc. The fairly different nature of the two sets of plateaus is illustrated in figs. 1 and 2. Once the spin degeneracy is lifted ($`g0`$), due to the energy splitting $`g\mathrm{}\omega _L`$ in eq. (17), the Landau levels observed in the density of states $`n_,(E)`$ effectively double. Integer QHE plateaus in $`\rho _{xy}`$ are then seen for all integer $`f`$, while the onset of the non-integer effect depends on the value of $`g`$. E. g., for $`g=\frac{1}{2}`$ the list of expected features comprises plateaus at $`f=1,2,\frac{5}{2},3,\frac{7}{2},4,\frac{22}{5},\frac{23}{5},5,\mathrm{}`$ which manifest themselves in fig. 2.

### 3.3 Breakdown of the quantum Hall effect

From eq. (26) one concludes that the disappearance of the plateau between two adjacent Landau levels $`k1`$, $`k`$ happens at a critical Hall field $`_{\mathrm{crit}}`$

$$_{\mathrm{crit}}=\frac{\sqrt{e\mathrm{}}}{m}\frac{^{3/2}}{\sqrt{2k1}+\sqrt{2k+1}}.$$
(41)
Strong experimental evidence for this dependence is reported in Refs. . With increasing electric field the modulated Landau levels broaden and fill in the gaps in the density of states separating the integer QHE. The zeroes of the density of states inside the Landau levels are able to withstand stronger electric fields (see fig. 1). This is particularly true for plateaus of half-integer index ($`\kappa _{1,1}=\frac{3}{2}`$, $`\kappa _{3,2}=\frac{7}{2}`$, etc.): Their position only marginally depends on the exact value of the Hall field $`_{}`$, which renders them favourable for experimental detection of the effect. Finally, if $`_{}`$ considerably exceeds the critical value $`_{\mathrm{crit}}`$, many Landau levels overlap, and $`\rho _{xy}2\pi \mathrm{}^2/(emE_F)`$ asymptotically becomes a linear function of $``$, thus recovering the classical Hall effect.

## 4 Conclusion

We have analytically calculated how the dynamics of electrons that are injected into crossed electric and magnetic fields, depends on the field parameters and on the energy of the electrons. The quantum mechanical $`𝓔\times 𝓑`$ drift was analyzed in terms of the imaginary part of the appropriate Green function which, in turn, can be related to the density of states for those electrons that participate in the drift. It was demonstrated how the addition of an electric field will lead to important changes in the density of states as compared to those of a purely magnetic field: The discrete delta distributions are broadened into smooth functions whose width increases linearly with the applied electric field. Their shape coincides with the density distribution of the various oscillator eigenstates. Hence, the density of states for the $`k`$th Landau level has $`k`$ zeroes that lead to additional plateau-like structures in $`N(E_F)`$. For a non–interacting Fermi gas of electrons the resulting resistivity plots bear remarkable resemblance to actual quantum Hall effect data. Finally, the model predicts a breakdown of the integer quantum Hall effect at critical electric fields in accordance with experimental observations.

We appreciate stimulating discussions with A. Lohr. Partial financial support through scholarships by the Alexander von Humboldt foundation and the Killam trust (C. B.) and the Deutsche Forschungsgemeinschaft (project number Kl 315/6-1) is gratefully acknowledged.

## References