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# 1 Introduction

## 1 Introduction

Much of the present knowledge of the structure of the photon has been obtained from measurements of the photon structure function $`F_2^\gamma `$ in deep-inelastic electron-photon111For conciseness positrons are also referred to as electrons. scattering at $`\mathrm{e}^+\mathrm{e}^{}`$ colliders, see  for a recent review. The large statistics and high electron energies of the full LEP2 programme permit the extension of the measurement of $`F_2^\gamma `$ to higher values of $`Q^2`$ than have been probed at LEP1. The photon structure function $`F_2^\gamma `$ is expected to increase only logarithmically with $`Q^2`$ . Therefore, the large range of $`Q^2`$ values accessible at LEP, which extends from about 1 $`\mathrm{GeV}^2`$ to several thousand $`\mathrm{GeV}^2`$, makes it an ideal place to study the evolution.

The measurement of $`F_2^\gamma `$ in $`\mathrm{e}^+\mathrm{e}^{}`$ interactions is based on the deep-inelastic electron-photon scattering reaction, $`\mathrm{e}(k)\gamma (p)\mathrm{e}(k^{})+\text{hadrons}`$, proceeding via the exchange of a virtual photon, $`\gamma ^{}(q)`$, where the symbols in brackets denote the four-momentum vectors of the particles. The flux of quasi-real photons can be calculated using the equivalent photon approximation . The cross-section for deep inelastic electron-photon scattering is expressed as:

$$\frac{\mathrm{d}^2\sigma _{\mathrm{e}\gamma \mathrm{eX}}}{\mathrm{d}x\mathrm{d}Q^2}=\frac{2\pi \alpha ^2}{xQ^4}\left[\left(1+(1y)^2\right)F_2^\gamma (x,Q^2)y^2F_\mathrm{L}^\gamma (x,Q^2)\right]$$
(1)
where $`Q^2=q^2`$. The usual dimensionless variables of deep inelastic scattering, $`x`$ and $`y`$, are defined as $`x=Q^2/2(pq)`$ and $`y=(pq)/(pk)`$, and $`\alpha `$ is the fine structure constant. The structure function $`F_2^\gamma `$ is related to the charge-weighted sum of the parton densities of the photon (see e.g. ). In the kinematic region of low values of $`y`$ studied ($`y^21`$) the contribution of the term proportional to the longitudinal structure function $`F_\mathrm{L}^\gamma (x,Q^2)`$ is negligible .

The analysis presented here is based on 632 $`\mathrm{pb}^1`$ of data at $`\mathrm{e}^+\mathrm{e}^{}`$ centre-of-mass energies $`\sqrt{s_{\mathrm{ee}}}`$ of 183 to 209 GeV, with a luminosity weighted average of $`\sqrt{s_{\mathrm{ee}}}=197.1`$ GeV, taken by the OPAL experiment in the years 1997–2000. It extends the measurements of $`F_2^\gamma `$ as a function of $`x`$ up to $`Q^2=780`$ $`\mathrm{GeV}^2`$, and significantly improves on the precision of the measurement of the $`Q^2`$ evolution of $`F_2^\gamma `$. This analysis not only tests perturbative QCD but also measures $`F_2^\gamma `$ at large $`Q^2`$, a previously unexplored region in $`\mathrm{e}^+\mathrm{e}^{}`$ collisions. This is approximately the region which has also been probed in jet production at HERA .

The paper is organised as follows. After the description of the OPAL detector in Section 2 the data selection is detailed in Section 3, followed by the description of the Monte Carlo simulation and background estimates in Section 4. The results are presented in Section 5. These comprise: the quality of the description of the observed hadronic final state by the Monte Carlo models, Section 5.1; the measurement of $`F_2^\gamma `$ at high $`Q^2`$, Section 5.2; and the measurement of the $`Q^2`$ evolution of $`F_2^\gamma `$, Section 5.3. Conclusions are given in Section 6.

## 2 The OPAL detector

A detailed description of the OPAL detector can be found in , and therefore only a brief account of the main features relevant to the present analysis will be given here.

The central tracking system is located inside a solenoidal magnet which provides a uniform axial magnetic field of 0.435 T along the beam axis222In the OPAL coordinate system the $`x`$ axis points towards the centre of the LEP ring, the $`y`$ axis upwards and the $`z`$ axis in the direction of the electron beam. In this paper the polar angle $`\theta `$ is defined with respect to the closest orientation of the $`z`$ axis.. The magnet is surrounded by a lead-glass electromagnetic calorimeter (ECAL) and a hadronic sampling calorimeter (HCAL). Outside the HCAL, the detector is surrounded by muon chambers. There are similar layers of detectors in the endcaps. The region around the beam pipe on both sides of the detector is covered by the forward calorimeters and the silicon-tungsten luminometers.

Starting with the innermost components, the tracking system consists of a high precision silicon microvertex detector , a precision vertex drift chamber, a large-volume jet chamber with 159 layers of axial anode wires, and a set of $`z`$ chambers used to improve the measurement of the track coordinates along the beam direction. The transverse momenta $`p_\mathrm{t}`$ of tracks with respect to the $`z`$ direction of the detector are measured with a precision of $`\sigma _{p_\mathrm{t}}/p_\mathrm{t}=\sqrt{0.02^2+(0.0015p_\mathrm{t})^2}`$ ($`p_\mathrm{t}`$ in GeV) in the central region, $`\theta >753`$ mrad. The jet chamber also provides energy loss, $`\mathrm{d}E/\mathrm{d}x`$, measurements which are used for particle identification.

The ECAL covers the complete azimuthal range for polar angles that satisfy $`\theta >200`$ mrad. The barrel section, which covers the range $`\theta >609`$ mrad, consists of a cylindrical array of 9440 lead-glass blocks with a depth of $`24.6`$ radiation lengths. The endcap sections (EE) consist of 1132 lead-glass blocks with a depth of more than $`22`$ radiation lengths, covering angles in the range $`200<\theta <609`$ mrad. The electromagnetic energy resolution of the EE calorimeter is about $`15\%/\sqrt{E}`$ ($`E`$ in GeV) at polar angles above 350 mrad, but deteriorates closer to the edge of the detector.

The forward calorimeters (FD) at each end of the OPAL detector consist of cylindrical lead-scintillator calorimeters with a depth of 24 radiation lengths divided azimuthally into 16 segments. The electromagnetic energy resolution of the FD calorimeter is about $`18\%/\sqrt{E}`$ ($`E`$ in GeV). The clear acceptance of the forward calorimeters covers the range $`60<\theta <140`$ mrad. Three planes of proportional tube chambers at 4 radiation lengths depth in the calorimeter measure the directions of showers with a precision of approximately 1 mrad.

The silicon tungsten detectors (SW)  at each end of the OPAL detector lie in front of the forward calorimeters. Their clear acceptance covers a polar angular region between 33 and 59 mrad. Each SW calorimeter consists of 19 layers of silicon detectors and 18 layers of tungsten, corresponding to a total of 22 radiation lengths. Each silicon layer consists of 16 wedge-shaped silicon detectors. The electromagnetic energy resolution is about $`25\%/\sqrt{E}`$ ($`E`$ in GeV). The radial position of electron showers in the SW calorimeter can be determined with a typical resolution of 0.06 mrad in the polar angle $`\theta `$.

## 3 Kinematics and data selection

The interactions of two photons are classified according to the virtualities of the photons. For this analysis photons with a virtuality of less than 4.5 $`\mathrm{GeV}^2`$ are called quasi-real photons, $`\gamma `$, and the other photons are virtual photons, $`\gamma ^{}`$. As a shorthand, events caused by the interactions of the three possible combinations are called $`\gamma \gamma `$, $`\gamma ^{}\gamma `$ and $`\gamma ^{}\gamma ^{}`$ events.

To measure $`F_2^\gamma (x,Q^2)`$, the distribution of $`\gamma ^{}\gamma `$ events in $`x`$ and $`Q^2`$ is needed. These variables are related to the experimentally measurable quantities $`W`$, $`E_{\mathrm{tag}}`$ and $`\theta _{\mathrm{tag}}`$ by

$$Q^2=2E_\mathrm{b}E_{\mathrm{tag}}(1\mathrm{cos}\theta _{\mathrm{tag}})$$
(2)
and

$$x=\frac{Q^2}{Q^2+W^2+P^2}$$
(3)
where $`E_\mathrm{b}`$ is the energy of the beam electrons, $`E_{\mathrm{tag}}`$ and $`\theta _{\mathrm{tag}}`$ are the energy and polar angle of the deeply inelastically scattered (or ‘tagged’) electron, $`W^2`$ is the invariant mass squared of the hadronic final state, and $`P^2=p^2`$ is the negative value of the virtuality of the quasi-real photon. The requirement that the electron associated with the quasi-real photon is not seen in the detector (anti-tag condition) ensures that $`P^2Q^2`$, so $`P^2`$ is neglected when calculating $`x`$ from Equation 3. The electron mass is neglected throughout.

Three samples of $`\gamma ^{}\gamma `$ events are studied in this analysis, classified according to the subdetector in which the scattered electron is observed. Electrons are measured using the SW, FD and EE detectors. Events are selected by applying cuts on the scattered electrons and on the hadronic final state. A scattered electron is selected by requiring $`E_{\mathrm{tag}}0.75/0.75/0.70E_\mathrm{b}`$ and polar angles $`33.25/60/230\theta _{\mathrm{tag}}55/120/500`$ mrad for the SW/FD/EE samples. For the SW sample the energy cut effectively eliminates events originating from random coincidences between off-momentum333Off-momentum electrons originate from beam gas interactions far from the OPAL interaction region and are deflected into the detector by the focusing quadrupoles. beam electrons faking a scattered electron and untagged $`\gamma \gamma `$ events . For the EE sample special measures have to be taken to avoid fake electron candidates. To remove electron candidates originating from energetic electromagnetic calorimeter clusters stemming e.g. from hadronic final states in the reaction $`\mathrm{Z}^0/\gamma ^{}\text{hadrons}`$, an isolation cut is applied which requires that less than 3 $`\mathrm{GeV}`$ is deposited in a cone of 500 mrad half-angle around the electron candidate (electron isolation cut).

To ensure that the virtuality of the quasi-real photon is small, the highest energy electromagnetic cluster in the hemisphere opposite to the one containing the scattered electron must have an energy $`E_\mathrm{a}0.25E_\mathrm{b}`$ (the anti-tag condition). To reject background from deep-inelastic scattering events with leptonic final states, the number of tracks in the event passing quality cuts  and originating from the hadronic final state, $`N_{\mathrm{trk}}`$, must be at least three/three/four for the SW/FD/EE samples, of which at least two tracks must not be identified as electrons, based on the energy-loss measurement in the jet chamber. The tracks and the calorimeter clusters are reconstructed using standard OPAL techniques  which avoid double counting the energy of particles that produce both tracks and clusters. The visible invariant mass $`W_{\mathrm{vis}}`$ of the hadronic system is calculated from tracks and calorimeter clusters, including contributions from energy measured in the SW and FD calorimeters. For the EE sample, because of the high probability that the scattered electron will shower in the dead material (ranging from $`26`$ radiation lengths) in front of the EE calorimeter, energy deposits close to the electron are likely to belong to the electron. Therefore, for this sample, all tracks and clusters within a cone of 200 mrad half-angle about the direction of the electron candidate are excluded from the calculation of $`W_{\mathrm{vis}}`$. To remove the region dominated by resonance production and to reject the background from $`\mathrm{Z}^0/\gamma ^{}\text{hadrons}`$, the measured $`W_{\mathrm{vis}}`$ is required to be in the range $`2.5<W_{\mathrm{vis}}<60/60/50`$ $`\mathrm{GeV}`$ for the SW/FD/EE samples. The stronger cut on $`W_{\mathrm{vis}}`$ applied to the EE sample reflects the fact that the background from $`\mathrm{Z}^0/\gamma ^{}\text{hadrons}`$ is larger for this sample than for the other samples.

The cuts applied to each sample are listed in Table 1. The numbers of events in each sample passing the cuts are listed in Table 2, together with the numbers of signal events after subtracting the background contributions described below. Trigger efficiencies were evaluated from the data using sets of separate triggers, and were found to be larger than $`99\%`$ for events within the selection cuts.

## 4 Monte Carlo simulation and background estimation

Monte Carlo programs are used to simulate signal events and to provide background estimates. All Monte Carlo events are passed through the OPAL detector simulation  and the same reconstruction and analysis chain as used for real events.

The Monte Carlo generators used to simulate signal events are HERWIG 5.9+$`k_\mathrm{t}`$ (dyn) , PHOJET 1.05  and the Vermaseren program . The main reason for using a second Monte Carlo together with HERWIG is to have an additional model that contains different assumptions for modelling the hard scattering and the hadronisation process. HERWIG is a general purpose Monte Carlo program which includes deep inelastic electron-photon scattering. The HERWIG 5.9+$`k_\mathrm{t}`$ (dyn) version uses a modified transverse momentum, $`k_\mathrm{t}`$, distribution for the quarks inside the photon for hadron-like events. The upper limit of the $`k_\mathrm{t}`$ distribution is dynamically (dyn) adjusted according to the hardest scale in the event, which is of order $`Q^2`$. This version was found to better describe the observed hadronic final states in three of the LEP experiments  than the original version HERWIG 5.9. In HERWIG the cluster model is used for the hadronisation process. PHOJET simulates hard interactions through perturbative QCD and soft interactions through Regge phenomenology, and the hadronisation is modelled by JETSET . Since it is recommended by the authors to use PHOJET only for $`Q^2`$ values smaller than about 50 $`\mathrm{GeV}^2`$, the Vermaseren model is used for the EE sample. The Vermaseren program is based on the quark-parton model (QPM) and the quark masses assumed in the event generation are 0.325 GeV for $`u,d,s`$ and 1.5 GeV for c quarks. For each Monte Carlo sample the generated integrated luminosity is at least 10 times that of the data.

The HERWIG and PHOJET samples were generated using the leading order GRV  parameterisation of $`F_2^\gamma `$, taken from the PDFLIB library , as the input structure function. This version assumes massless charm quarks. Since PHOJET is not based on the cross-section formula for deep inelastic electron-photon scattering, the program always produces the same $`x`$ and $`Q^2`$ distributions independent of the input structure function. Therefore the $`x`$ distribution of PHOJET was reweighted to match that from HERWIG, as described in . This is not a strong limitation, because the main emphasis lies on the alternative hadronisation model. The result of the unfolding procedure is expected to be almost independent of the actual underlying $`x`$ distribution of the Monte Carlo sample used. The numbers of expected signal events from the HERWIG program are listed in Table 2.

For the SW and FD samples the dominant background comes from the reaction $`\mathrm{e}^+\mathrm{e}^{}\mathrm{e}^+\mathrm{e}^{}\tau ^+\tau ^{}`$ proceeding via the multiperipheral diagram . This was simulated using the Vermaseren program. In contrast, for the EE sample the dominant background stems from the reaction $`\mathrm{Z}^0/\gamma ^{}\text{hadrons}`$, which was simulated using PYTHIA . The next largest backgrounds are $`\mathrm{e}^+\mathrm{e}^{}\mathrm{e}^+\mathrm{e}^{}\tau ^+\tau ^{}`$ followed by non-multiperipheral four-fermion events with $`\mathrm{eeq}\overline{\mathrm{q}}`$ final states (denoted by 4-fermion eeqq), which were simulated with GRC4f , and $`\mathrm{Z}^0/\gamma ^{}\tau ^+\tau ^{}`$, which was simulated with the KK  program. Because the aim is to measure the structure function of the quasi-real photon, events stemming from the interaction of two virtual photons with hadronic final states are also treated as background. For the SW and FD samples these were generated using PHOJET 1.10 with the virtualities of both photons restricted to be above 4.5 $`\mathrm{GeV}^2`$. For the EE sample they have been estimated using the Vermaseren program. The contribution to the background due to all other Standard Model processes was found to be negligible in all the samples. The numbers of events from the dominant background sources for each data sample are listed in Table 2.

## 5 Results

### 5.1 Comparison of data and Monte Carlo

Monte Carlo samples are used in an unfolding procedure to extract the differential cross-section $`\mathrm{d}\sigma /\mathrm{d}x`$ and $`F_2^\gamma (x,Q^2)`$ from the data. Therefore, apart from explicit effects due to the variation of the structure function, a good description of the data distributions by the Monte Carlo is needed both for electron variables, which are used to measure $`Q^2`$, and for hadronic variables, which determine $`W^2`$. The analysis of the SW sample closely follows that presented in  but includes three times the data integrated luminosity. The quality of the description of this sample is similar to that presented in . The analysis of the FD and EE samples at LEP2 energies is new. Figures 1 and 2 show comparisons between data and Monte Carlo distributions for these two samples. The quantities shown are (a) $`E_{\mathrm{tag}}`$/$`E_\mathrm{b}`$, the energy of the scattered electron as a fraction of the energy of the beam electrons, (b) $`\theta _{\mathrm{tag}}`$, the polar angle of the scattered electron, (c) $`N_{\mathrm{trk}}`$, the number of tracks originating from the hadronic final state, and (d) $`W_{\mathrm{vis}}`$, the measured invariant mass of the hadronic final state. The FD sample, Figure 1, is compared to the Monte Carlo prediction of the HERWIG and PHOJET (without reweighting of the $`x`$ distribution) signal events together with background estimates. The PHOJET sample has been normalised such that the predicted number of events for the SW sample is the same as that of HERWIG, so the PHOJET distributions only allow for a shape comparison. The HERWIG Monte Carlo model predicts slightly fewer events than are observed in the data and, in general, the shapes of the data distributions are better described by HERWIG than by PHOJET. The EE sample, Figure 2, is compared to the Monte Carlo prediction of the HERWIG and Vermaseren signal events together with background estimates. The data distributions of the energy and polar angle of the scattered electron are well described by the Monte Carlo predictions. For the variables related to the hadronic final state there are apparent differences in shape.

The hadronic energy flow for the SW sample has been studied in . On average, about 5$`\%`$ of the energy is deposited in SW, and about 20-25$`\%`$ in FD and SW combined. The numbers for the FD and EE sample are even lower. It was verified that scaling the energy in the forward region has a small impact on the measured $`F_2^\gamma `$ for $`x>0.1`$. Consequently, in the present analysis this energy is not scaled.

The quantity $`x_{\mathrm{vis}}`$, obtained from $`Q^2`$ and $`W_{\mathrm{vis}}`$, is shown in Figure 3 for the three samples. It should be noted that for the SW sample, for $`x_{\mathrm{vis}}>0.1`$, the HERWIG model using the GRV parameterisation of $`F_2^\gamma `$ qualitatively follows the data, which means that the $`F_2^\gamma `$ found from the data should be similar to the expectation from GRV. In contrast, for the FD sample for $`0.1<x_{\mathrm{vis}}<0.7`$ the HERWIG prediction is systematically lower than the data. Due to the shortcoming of the PHOJET model discussed above, the description of the $`x_{\mathrm{vis}}`$ distribution is unsatisfactory when using the PHOJET model without reweighting of the $`x`$ distribution. For the EE sample the difference in shape of the $`W_{\mathrm{vis}}`$ distribution is reflected in the observed difference between the data and both Monte Carlo models for the $`x_{\mathrm{vis}}`$ distribution.

### 5.2 Measurement of $`𝐝𝝈\mathbf{/}𝐝𝒙`$ and $`𝑭_\mathrm{𝟐}^𝜸`$ at high $`𝑸^\mathrm{𝟐}`$

The differential cross-section $`\mathrm{d}\sigma /\mathrm{d}x`$ and the structure function $`F_2^\gamma `$ are obtained from the data by unfolding the $`x_{\mathrm{vis}}`$ distribution of the EE sample, after applying additional cuts on $`Q^2`$. The main problem in measurements of $`F_2^\gamma `$ at low $`x`$, i.e. $`x<0.1`$, is the dependence of $`F_2^\gamma `$ on the Monte Carlo modelling, which enters when the unfolding process is used to relate the visible distributions to the underlying $`x`$ distribution. This problem is less severe at medium to large values of $`x`$, in particular for the high $`Q^2`$ EE sample, where the hadronic final state has much more transverse momentum and as a consequence is better contained in the detector. Therefore the correlation between the measured invariant mass $`W_{\mathrm{vis}}`$ and the true $`W`$, e.g. as given by HERWIG, is much better at large $`x`$, so the results can be expected to have a smaller dependence on the Monte Carlo modelling of the hadronic final state.

No attempt has been made in this analysis to access the region of $`x<0.1`$, so using a one dimensional unfolding on a linear scale in $`x`$ is appropriate, in contrast with . For this purpose the RUN program  has been used. Technically, RUN uses a set of Monte Carlo events which are based on an input $`F_2^\gamma (x,Q^2)`$ and carry the information about the correlation of $`x_{\mathrm{vis}}`$ and $`x`$. A continuous weight function is defined which depends only on $`x`$. This function is constructed from individual weight factors for each Monte Carlo event. These weight factors are obtained by fitting the $`x_{\mathrm{vis}}`$ distribution of the Monte Carlo sample to the measured $`x_{\mathrm{vis}}`$ distribution of the data, such that the reweighted Monte Carlo events describe the $`x_{\mathrm{vis}}`$ distribution of the data as well as possible. After the unfolding the two $`x_{\mathrm{vis}}`$ distributions are consistent. The unfolded $`F_2^\gamma (x,Q^2)`$ from the data is then obtained by multiplying the input $`F_2^\gamma (x,Q^2)`$ of the Monte Carlo with the weight function. For further details the reader is referred to . It has been demonstrated in  that this procedure is independent of the input structure function used in the Monte Carlo.

Radiative corrections and the dependence of $`F_2^\gamma (x,Q^2,P^2)`$ on $`P^2`$ are treated as in the previous OPAL analysis . The radiative corrections applied to the data have been estimated using the RADEG program . They are obtained for each bin in $`x`$ and $`Q^2`$ using the SaS1D  prediction of $`F_2^\gamma `$. No correction for the effect of non-zero $`P^2`$ has been made, see Refs.  for further details. The average value of $`P^2`$ of the data samples as predicted by the HERWIG program is about 0.2 $`\mathrm{GeV}^2`$. Note however that HERWIG does not take into account the $`P^2`$ dependence of $`F_2^\gamma `$.

After subtraction of background, the EE sample has been unfolded using three bins in $`x`$ spanning the range $`0.150.98`$ and for $`400<Q^2<2350`$ $`\mathrm{GeV}^2`$. The central values are obtained using HERWIG as the input Monte Carlo model for the unfolding. Each data point is corrected for radiative effects as described above. Bin-centre corrections are also applied as given by the average of the GRSc , SaS1D and WHIT1  predictions for the correction from the average $`F_2^\gamma `$ over the bin to the value of $`F_2^\gamma `$ at the nominal $`x`$ position. The result for $`F_2^\gamma /\alpha `$ is shown in Figure 4 and listed in Table 3 together with the correlation matrix. In each bin of $`x`$ the result for $`\mathrm{d}\sigma /\mathrm{d}x`$ is also listed. The $`\mathrm{d}\sigma /\mathrm{d}x`$ values are corrected to the phase space given by the $`Q^2`$ range and $`y<0.3`$.

Systematic errors are estimated by repeating the unfolding with one parameter varied at a time and determining the shift in the result. The systematic errors are combined by adding all individual contributions in quadrature separately for positive and negative contributions. The systematic effects considered for the EE sample are:

* Model dependence:
The dependence on the Monte Carlo model used in the unfolding has been estimated by repeating the unfolding using the Vermaseren sample and taking the full difference as the systematic error, both for the positive and negative error.
* Variations of cuts:
The composition of the selected events was varied by changing the cuts one at a time. The size of the variations reflect the resolution of the measured variables and the description of the data by the Monte Carlo models around the cut values. The variations are sufficiently small not to change the average $`Q^2`$ of the sample significantly. The variations made are listed in Table 1.
* Unfolding parameters:
The number of bins used for the measured variable can be different from the number used for the true variable. The standard result has 5 bins in the measured variable. This was in turn reduced to 4 and increased to 6 to estimate the systematic effects of the unfolding.
* Calibration of the tagging detector:
The energy of the scattered electron in the Monte Carlo samples was conservatively scaled by $`\pm 1\%`$ .
* Measurement of the hadronic energy:
The main uncertainty is in the calibration of the response of the electromagnetic calorimeter to hadronic energy for low energy particles in the hadronic final state. The absolute energy scale was varied by $`\pm 3\%`$  in the Monte Carlo samples.
* Background modelling:
To quantify the uncertainty on the most dominant background, stemming from the reaction $`\mathrm{Z}^0/\gamma ^{}\text{hadrons}`$, the KK program along with cluster fragmentation from HERWIG has been used instead of PYTHIA with string fragmentation.
* Cone size for the $`W_{\mathrm{vis}}`$ calculation:
The size of the exclusion cone for the $`W_{\mathrm{vis}}`$ calculation of 200 mrad half-angle about the direction of the scattered electron has been varied by $`\pm 30`$ mrad.

The size of the contributions to the error from the individual sources is similar and no single source is dominant. When combining all error sources, the total estimated systematic error is of the same order as the statistical error.

The measured $`F_2^\gamma /\alpha `$, shown in Figure 4 together with several theoretical calculations, exhibits a flat behaviour. The leading order parameterisations of $`F_2^\gamma `$ from GRSc, SaS1D and WHIT1, which all include a contribution from massive charm quarks, are described in detail in . The contribution from bottom quarks is negligible. It can be seen that in this high $`Q^2`$ regime the differences between these predictions are moderate, particularly in the central $`x`$-region. All these predictions are compatible with the data to within about 20$`\%`$, with the WHIT1 parameterisation, which predicts the flattest behaviour, being closest to the data. The QPM curve, which models only the point-like component of $`F_2^\gamma `$, is calculated for four active flavours with masses of 0.325 $`\mathrm{GeV}`$ for light quarks and 1.5 $`\mathrm{GeV}`$ for charm quarks. This prediction shows a much steeper behaviour in $`x`$ and is disfavoured by the data.

### 5.3 Measurement of the $`𝑸^\mathrm{𝟐}`$ evolution of $`𝑭_\mathrm{𝟐}^𝜸`$

Following the study of the scaling violation of $`F_2^\gamma `$ performed in  the evolution of $`F_2^\gamma `$ with $`Q^2`$ has been measured for several $`x`$ ranges using all three samples. Due to their large statistics, the SW and FD samples are further split into two bins of $`Q^2`$ (9–15 and 15–30 $`\mathrm{GeV}^2`$ for SW and 30–50 and 50–150 $`\mathrm{GeV}^2`$ for FD). The data are unfolded as a function of $`x`$ separately in each bin of $`Q^2`$ and corrected for radiative effects. The results are shown in Figure 5 and listed in Table 4. The estimation of the systematic errors for the EE sample is described above. For the SW and FD samples the estimation of the systematic error mirrors the procedure for the EE sample, with some differences. The PHOJET program is used as a second Monte Carlo to determine the model dependence; the variations of cuts are given in Table 1. For the unfolding parameters the standard number of bins, which was 8 for the central values, has been varied by $`\pm 2`$. No systematics due to the electron isolation are needed for the SW and FD samples. For these samples, the largest contribution to the systematic error generally stems from the estimated model dependence. With only two models available that satisfactorily describe the data , the estimated systematic error is small for those $`x,Q^2`$ regions where the two models happen to predict similar correlations between $`x`$ and $`x_{\mathrm{vis}}`$. To reduce fluctuations within the SW and FD samples, the systematic error from this source has been averaged for each region of $`x`$ for the two $`Q^2`$ points within a given sample.

The data in Figure 5(a) show positive scaling violations in $`F_2^\gamma `$ for the $`x`$ ranges 0.10–0.25 and 0.25–0.60. The QCD inspired parametrisations of $`F_2^\gamma `$ qualitatively follow the data, but do not perfectly account for them. For the SW sample the GRSc and SaS1D predictions, which are almost indistinguishable, closely resemble the data, whereas at higher $`Q^2`$, for the FD sample, WHIT1 comes closest. For the range 0.60–0.85, the data are compatible with the predicted scaling violations of the QCD inspired parametrisations. The QPM model generally gives a bad description of the data, especially at low $`x`$.

To quantify the slope for medium values of $`x`$, where data are available at all values of $`Q^2`$, the data are fitted using essentially the procedure from . A linear function of the form $`a+b\mathrm{ln}Q^2`$, where $`Q^2`$ is in $`\mathrm{GeV}^2`$, has been fitted to the data in the region 0.10–0.60. Within this range of $`x`$ the parameters $`a`$ and $`b`$ are assumed to be independent of $`x`$. To obtain the central values of the two parameters, with their statistical errors and correlation, a fit was performed by the MINUIT  program using the measured values of $`F_2^\gamma /\alpha `$ and their statistical errors as listed in Table 4. The fit was repeated for each of the systematic variations. The systematic errors of $`a`$ and $`b`$ are estimated as the quadratic sum of the deviations of the two parameters from the central values. The result of the fit is

$$F_2^\gamma (Q^2)/\alpha =(0.08\pm 0.02_{\mathrm{\hspace{0.17em}0.03}}^{+\mathrm{\hspace{0.17em}0.05}})+(0.13\pm 0.01_{\mathrm{\hspace{0.17em}0.01}}^{+\mathrm{\hspace{0.17em}0.01}})\mathrm{ln}Q^2,$$

with, for the central result, a correlation between the two parameters of $`0.98`$ and a $`\chi ^2`$ of 10 for 3 degrees of freedom. No significant change of the result is observed if the fit is performed using the full error on each point. This new result compares to the previous OPAL value  of

$$F_2^\gamma (Q^2)/\alpha =(0.16\pm 0.05_{\mathrm{\hspace{0.17em}0.16}}^{+\mathrm{\hspace{0.17em}0.17}})+(0.10\pm 0.02_{\mathrm{\hspace{0.17em}0.02}}^{+\mathrm{\hspace{0.17em}0.05}})\mathrm{ln}Q^2.$$

These two determinations, based on independent data sets, are in agreement, and the errors on $`a`$ and $`b`$ have been significantly reduced. The data, together with the fit result, are shown in Figure 5(b). They are qualitatively described by the higher order GRV parametrisation (GRV HO).

## 6 Conclusions

The photon structure function $`F_2^\gamma `$ and the differential cross-section $`\mathrm{d}\sigma /\mathrm{d}x`$ have been measured using deep inelastic electron-photon scattering events recorded by the OPAL detector during the years 1997–2000 with an integrated luminosity of 632 $`\mathrm{pb}^1`$ and an average $`\mathrm{e}^+\mathrm{e}^{}`$ centre-of-mass energy of 197.1 GeV.

The structure function $`F_2^\gamma `$ has been measured as a function of $`x`$ in the range $`0.15<x<0.98`$ and at an average photon virtuality of $`Q^2=780`$ $`\mathrm{GeV}^2`$, which represents the highest value measured so far. The $`Q^2`$ evolution of $`F_2^\gamma `$ has been studied for $`12.1<Q^2<780`$ $`\mathrm{GeV}^2`$ using several ranges of $`x`$. The data exhibit positive scaling violations in $`F_2^\gamma `$ for the $`x`$ ranges 0.10–0.25 and 0.25–0.60. For the range 0.60–0.85, the data are compatible with the predicted scaling violations. The measured evolution of $`F_2^\gamma /\alpha `$ as a function of $`Q^2`$ in the central region of $`x`$, 0.10–0.60, has been fitted with a linear function in $`\mathrm{ln}Q^2`$, resulting in

$$F_2^\gamma (Q^2)/\alpha =(0.08\pm 0.02_{\mathrm{\hspace{0.17em}0.03}}^{+\mathrm{\hspace{0.17em}0.05}})+(0.13\pm 0.01_{\mathrm{\hspace{0.17em}0.01}}^{+\mathrm{\hspace{0.17em}0.01}})\mathrm{ln}Q^2,$$

where $`Q^2`$ is in $`\mathrm{GeV}^2`$.

Both for the measurement of $`F_2^\gamma `$ at $`Q^2=780`$ $`\mathrm{GeV}^2`$ and for the investigation of the $`Q^2`$ evolution of $`F_2^\gamma `$, the quark-parton model prediction is not in agreement with the data. It shows a much steeper rise than the data as a function of $`x`$ for $`Q^2=780`$ $`\mathrm{GeV}^2`$ and also a different behaviour in the $`Q^2`$ evolution. In contrast, the leading order GRSc, SaS1D and WHIT1 parameterisations and the higher order GRV parameterisation of $`F_2^\gamma `$ are much closer to the data. This means that the corresponding parton distribution functions of the photon are adequate to within about 20$`\%`$ at large values of $`x`$ and at $`Q^2`$ scales of about 780 $`\mathrm{GeV}^2`$.

Acknowledgements:

We particularly wish to thank the SL Division for the efficient operation of the LEP accelerator at all energies and for their close cooperation with our experimental group. We thank our colleagues from CEA, DAPNIA/SPP, CE-Saclay for their efforts over the years on the time-of-flight and trigger systems which we continue to use. In addition to the support staff at our own institutions we are pleased to acknowledge the
Department of Energy, USA,
National Science Foundation, USA,
Particle Physics and Astronomy Research Council, UK,
Natural Sciences and Engineering Research Council, Canada,
Israel Science Foundation, administered by the Israel Academy of Science and Humanities,
Minerva Gesellschaft,
Benoziyo Center for High Energy Physics,
Japanese Ministry of Education, Science and Culture (the Monbusho) and a grant under the Monbusho International Science Research Program,
Japanese Society for the Promotion of Science (JSPS),
German Israeli Bi-national Science Foundation (GIF),
Bundesministerium für Bildung und Forschung, Germany,
National Research Council of Canada,
Research Corporation, USA,
Hungarian Foundation for Scientific Research, OTKA T-029328, T023793 and OTKA F-023259,
Fund for Scientific Research, Flanders, F.W.O.-Vlaanderen, Belgium.


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# Electronic structures of doped anatase TiO₂: Ti₁₋ₓMₓO₂ (M=Co, Mn, Fe, Ni)

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## Abstract

We have investigated electronic structures of a room temperature diluted magnetic semiconductor: Co-doped anatase $`\mathrm{TiO}_2`$. We have obtained the half-metallic ground state in the local-spin-density approximation (LSDA) but the insulating ground state in the LSDA+$`U`$+SO incorporating the spin-orbit interaction. In the stoichiometric case, the low spin state of Co is realized with the substantially large orbital moment. However, in the presence of oxygen vacancies near Co, the spin state of Co becomes intermediate. The ferromagnetisms in the metallic and insulating phases are accounted for by the double-exchange-like and the superexchange mechanism, respectively. Further, the magnetic ground states are obtained for Mn and Fe doped $`\mathrm{TiO}_2`$, while the paramagnetic ground state for Ni-doped $`\mathrm{TiO}_2`$.

\]

Diluted magnetic semiconductors (DMSs) have been studied extensively for last decades, because of their potential usages of both charge and spin degrees of freedom of carriers in the electronic devices, namely the spintronics. There have been trials based on two types of DMS families: II-VI such as Mn-doped CdTe and ZnSe, and III-V such as Mn-doped GaAs. Especially, the latter attracts great attention, because it becomes a ferromagnetic (FM) DMS having the Curie temperature $`T_C110K`$. Motivated by the above FM DMS, recent research effort has been focused on developing new FM semiconductors operating at room temperature. It has been reported that the FM DMSs are realized in other types of systems too .

Matsumoto et al. fabricated Co-doped anatase $`\mathrm{TiO}_2`$ thin film samples, $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$, using the combinatorial pulsed-laser-deposition (PLD) molecular beam epitaxy (MBE) technique. A sizable amount of Co, up to $`x=0.08`$, is soluble in anatase $`\mathrm{TiO}_2`$. Using the scanning SQUID microscope, they observed the magnetic domain structures in Co-doped films characteristic of the FM long range ordering. The measured saturated magnetic moment per Co ion was $`0.32\mu _B`$ apparently in the low spin state and $`T_C`$ was estimated to be higher than 400K. This sample is conductive at room temperature, but becomes semiconducting at low temperature. It also exhibits a large positive magnetoresistance of $`60\%`$ at 2K in a field of 8T. Due to transparent property of the system, it can be used in integrated circuits and storage devices with display units.

More recently the Co-doped anatase $`\mathrm{TiO}_2`$ film grown by the oxygen-plasma-assisted (OPA) MBE was reported by Chambers et al.. They claimed that magnetic properties of the OPA-MBE grown material are better than those of the PLD-MBE grown material because considerably larger saturated magnetic moment of $`1.26\mu _B`$/Co is observed, which seems to be consistent better with the low spin state of Co. The unquenched orbital moment of Co in the asymmetric crystalline field was ascribed to the enhanced magnetic moment. The Co $`L`$-edge x-ray absorption (XAS) spectrum of Co-doped $`\mathrm{TiO}_2`$ is similar to that of CoTiO3, whereby the formal oxidation state of Co2+ has been suggested. They also found that the magnetic and structural properties depend critically on the Co distribution which varies widely with the growth condition.

Hence the magnetic properties of Co-doped anatase $`\mathrm{TiO}_2`$ are still controversial. To explore these properties, the essential first step is to study the electronic structure of Co-doped anatase $`\mathrm{TiO}_2`$. In this study, we have investigated electronic structures of Co-doped anatase $`\mathrm{TiO}_2`$: $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$ ($`x=0.0625`$ and 0.125) using the linearized muffin-tin orbital (LMTO) band method both in the local-spin-density approximation (LSDA) and the LSDA+$`U`$+SO incorporating the Coulomb correlation interaction $`U`$ and the spin-orbit interaction . For a comparison, we have also investigated electronic structures of other transition metal doped $`\mathrm{TiO}_2`$: $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{M}_\mathrm{x}\mathrm{O}_2`$ (M=Mn, Fe, Ni).

$`\mathrm{TiO}_2`$ has three kinds of structures, rutile, anatase, and brookite. The space group of anatase structure is tetragonal $`I4_1/amd`$. The anatase $`\mathrm{TiO}_2`$ is composed of stacked edge-sharing octahedrons formed by six O anions. Ti atoms are in the interstitial sites of octahedrons that are distorted with different bond lengths between the apical (1.979 $`\AA `$) and the equatorial (1.932 $`\AA `$) Ti-O bond and with the Ti-O-Ti angle 156.3o. For $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$ $`(x=0.0625)`$, we have considered a supercell containing sixteen formula units in the primitive unit cell by replacing one Ti by Co ($`\mathrm{Ti}_{15}\mathrm{Co}_1\mathrm{O}_{32}`$: $`a=b=7.570,c=9.514`$ Å). Sixteen empty spheres are employed in the interstitial sites to enhance the packing ratio for the LMTO band calculation.

We have first calculated the electronic structure of anatase $`\mathrm{TiO}_2`$ without doping elements. The overall band structure of the present LMTO result is consistent with existing results, except that the energy gap is estimated a bit larger, $`4`$ eV, as compared to the FLAPW result of $`2`$ eV . Although the present result is closer to the experimental energy gap of 3.2 eV, it is likely that the energy gap is overestimated due to the open structure of anatase $`\mathrm{TiO}_2`$ and the minimal basis of the LMTO band method. The valence band top and the conduction band bottom correspond to mainly O-$`2p`$ and Ti-$`3d`$ states, respectively. The electronic transport and magnetic experiments on anatase $`\mathrm{TiO}_2`$ indicate peculiar properties, such as shallow donor level and high mobility of the n-type carriers due to intrinsic oxygen off-stoichiometry .

To examine the energetics of $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$ between the FM and antiferromagnetic (AFM) configurations of Co ions, we have performed the LSDA band calculation for anatase $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$ ($`x=0.125`$). In this case, there are two Co ions in the unit cell ($`\mathrm{Ti}_{14}\mathrm{Co}_2\mathrm{O}_{32}`$) separated by 5.353Å. Inbetween two Co ions, there are one Ti and two O ions. As a result, we have obtained that the FM phase has half-metallic electronic structure, while the AFM phase has semiconducting electronic structure. Total energies are very close, but the FM phase is lower by $`6m`$Ry than the AFM phase. Hence, in the following discussion, we will consider only the FM configurations of Co ions.

Now, we have performed band calculations for anatase $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{Co}_\mathrm{x}\mathrm{O}_2`$ ($`x=0.0625`$). Figure 1 shows the density of states (DOS) obtained from the LSDA band calculation. The energy gap between O-$`2p`$ and Ti-$`3d`$ states is almost unchanged by Co doping and most of Co $`d`$ states are located in the energy gap region. Noteworthy is the half-metallic nature in this system, reminiscent of the Mn-doped GaAs, that is, the conduction electrons at the Fermi level $`\mathrm{E}_\mathrm{F}`$ are $`100\%`$ spin-polarized. The carrier types, however, are different between two. Here the Fermi level cuts the Co $`t_{2g}`$ states, whereas, in Mn-doped GaAs, the Fermi level cuts mainly the As-$`p`$ states since Mn-$`3d`$ states are located far below $`\mathrm{E}_\mathrm{F}`$. The different carrier types would give rise to the different magnetic mechanisms as discussed below. The crystal field splitting between $`t_{2g}`$ and $`e_g`$ state is larger than the exchange splitting between $`t_{2g}`$ states, suggesting the low spin state of Co. The total spin magnetic moment is $`1\mu _B`$, which comes mostly from Co ions. Ignoring the extended Co-$`d`$ states between $`5`$ and $`1`$ eV, which are hybridized bonding states with O-$`2p`$ states, the characters of localized $`d`$ states are mainly $`t_{2g}^3`$ spin-up and $`t_{2g}^2`$ spin-down states, seemingly corresponding to the ionic valence of Co4+. However, almost two electrons are occupied in the extended Co $`d`$ states, and so the total occupancy of $`d`$ states amounts to $`d^7`$.

The half-metallic LSDA result for Co-doped $`\mathrm{TiO}_2`$ seems to be compatible with the metallic resistivity behavior above 100K. Further, in view of the carrier type of Co-$`3d`$, the FM ground state can be understood based on the double-exchange-like mechanism, e.g., the kinetic energy gain through the hopping of fully spin-polarized carriers in the half-metallic system. This is contrary to the case of Mn-doped GaAs in which As-$`p`$ hole carriers mediate the RKKY-like exchange interaction. Note, however, that at low temperature the system behaves as an insulator . Since the unfilled $`t_{2g}`$ states near $`\mathrm{E}_\mathrm{F}`$ are very narrow, one can expect that the Coulomb correlation interaction and/or the Jahn-Teller interaction would induce the metal-insulator transition. The Jahn-Teller effect would be relatively weak because the relevant orbitals near $`\mathrm{E}_\mathrm{F}`$ are $`t_{2g}`$ states. Thus we have explored the effect of the Coulomb correlation interaction using the LSDA+$`U`$+SO band method. The spin-orbit interaction is taken into account to describe properly atomic-like Co-$`t_{2g}`$ states.

Indeed, the LSDA+$`U`$+SO band calculation with parameter values of $`U=3.0`$ eV and $`J=0.87`$ eV for Co-3$`d`$ electrons yields the semiconducting ground state in accord with the experiment. The DOS plot in Fig. 2 shows that the $`t_{2g}`$ spin-down states are separated by the $`U`$ effect with the band gap size of $`0.8`$ eV. The total spin magnetic moment of $`1\mu _B`$ and the occupancy of $`d^7`$ are also obtained by the LSDA+$`U`$+SO. In the inset of Fig. 2(c), the angular distribution of occupied Co $`3d`$ spin-down states are plotted, based on the orbital occupancies. The main contribution to these states comes from the $`d_{xy}`$ state mixed partially with $`d_{yz}`$ and $`d_{zx}`$, which is reflected in the shape of the angular distribution. Due to the spin-orbit effect, however, the shape is a bit asymmetric and distorted.

Evidently, atomic-like Co $`t_{2g}`$ states would yield the unquenched orbital moment. In fact, Co-ion has remarkably large orbital magnetic moment of 0.9 $`\mu _B`$ which is as large as that in CoO ($`1.0\mu _B`$) . The large orbital moment arises from occupied $`t_{2g}`$ spin-down states split by the Coulomb correlation and the spin-orbit interaction (Fig. 2). The orbital moment is polarized in parallel with the spin moment, and so the total magnetic moment amounts to 1.9 $`\mu _B`$/Co. The large orbital magnetic moment is in agreement with the expectation by Chambers et al., but the total magnetic moment 1.9 $`\mu _B`$ is much larger than their experimental value 1.26 $`\mu _B`$.

As mentioned above, oxygen vacancies are easily formed in the anatase $`\mathrm{TiO}_2`$, and so there will also be intrinsic oxygen vacancies in Co-doped $`\mathrm{TiO}_2`$. We thus examined the effects of oxygen deficiency in the Co-doped TiO2. By removing one oxygen atom in the supercell ($`\mathrm{Ti}_{15}\mathrm{Co}_1\mathrm{O}_{31}`$), the formal valence of Co becomes Co2+ in the ionic picture. We have considered two cases of removing an oxygen atom: (i) from the Ti-contained octahedron, and (ii) from the Co-contained octahedron. For the oxygen vacancy near the Ti site, essentially the same Co-$`3d`$ projected local density of states (PLDOS) are obtained as for the stoichiometric case with the low spin 1.0 $`\mu _B`$/Co and the orbital magnetic moment 0.9 $`\mu _B`$/Co, implying that the Co sites are not affected much by the vacancy . On the other hand, for the oxygen vacancy near the Co site, very different features are revealed: the intermediate (close to the high) spin state is realized rather than the low spin state with the spin magnetic moment of 2.53 $`\mu _B`$/Co. The intermediate spin state in this case results from the reduced crystal field in the pyramidal structure composed of five oxygen anions. Then the $`d_{z^2}`$ and $`d_{zx}`$ states become more stabilized than in the case of stoichiometric octahedral structure (see Fig. 3). The configuration of occupied states becomes $`d^7`$ with spin-up $`t_{2g}^3`$$`d_{z^2}^1`$ and extended $`d_{x^2y^2}^{1\alpha }`$ bonding states and spin-down $`e_g^1`$ and extended $`t_{2g}^{1+\alpha }`$ (mainly $`d_{zx}`$) bonding states. Due to decreased $`t_{2g}`$ characters near $`\mathrm{E}_\mathrm{F}`$, the orbital magnetic moment is reduced to 0.28 $`\mu _B`$. Comparing the total energies between above two cases, the oxygen vacancy near the Ti site is more stable than the oxygen vacancy near the Co site. Therefore oxygen vacancies tend to be formed mostly in the Ti-contained octahedrons without affecting the Co spin state. However, the possible oxygen vacancies near Co-sites formed during the non-equilibrium MBE growth would influence drastically the magnetic properties in Co-doped TiO2 film. This explains the observation that the magnetic properties depend critically on the film growth condition.

For comparison, we have also examined electronic structures of other transition metal doped anatase TiO2: $`\mathrm{Ti}_{1\mathrm{x}}\mathrm{M}_\mathrm{x}\mathrm{O}_2`$ (M=Mn, Fe, Ni) for x=0.0625. The same $`U`$ and $`J`$ parameters were employed for Mn and Fe $`3d`$ electrons. Figure 4 shows that Ni-doped TiO2 has the paramagnetic ground state, whereas, Mn and Fe doped systems have the magnetic ground states with local magnetic moments of 3.0 and 3.7 $`\mu _B`$, respectively. Ignoring the extended bonding $`d`$ states, the apparent nominal valences look like Mn4+ ($`d^3`$) and Fe4+ ($`d^4`$). Including the extended states, however, the electron configuration for the Mn-doped case becomes $`d^5`$ with spin-up $`t_{2g}^3e_g^1`$ states and spin-down bonding $`t_{2g}^\alpha e_g^{1\alpha }`$ states. Likewise, for the Fe-doped case, the electron configuration becomes $`d^6`$ with spin-up $`t_{2g}^3e_g^{2\alpha }`$ states and spin-down bonding $`t_{2g}^\beta e_g^{1+\alpha \beta }`$ states. Therefore, for both cases, the intermediate close to the high spin states are realized even without oxygen defects.

No evidence of FM behavior has been observed in Mn or Fe-doped TiO2 film yet. The different magnetic natures in these systems are presumably due to their different electronic structures. Note that the characters of unoccupied states near $`\mathrm{E}_\mathrm{F}`$ are different: $`t_{2g}`$ for the Co-doped TiO2 (Fig. 2), whereas $`e_g`$ for the Mn and Fe-doped TiO2. For Mn-doped case, even the LSDA yields the insulating electronic structure, and so, by considering only the localized states, the superexchange via occupied Mn($`t_{2g}`$)-O($`p_\sigma `$)-Mn($`t_{2g}`$) orbitals would lead to the nearest neighbor AFM interaction. On the other hand, for Fe-doped case, the LSDA yields the half-metallic electronic structure, as for Co-doped case. The Jahn-Teller effects would be more operative in this case because of the $`e_g`$ characters near $`\mathrm{E}_\mathrm{F}`$, which will drive the structural distortion and the concomitant metal-insulator transition. Then the AFM phase is more likely to be stabilized. In contrast, the Co-doped TiO2 even in its insulating phase would have the nearest neighbor FM superexchange interaction via Co($`t_{2g}`$)-O($`p_\pi `$)-Co($`t_{2g}`$) kinetic-exchange energy gain. Therefore, the FM phases in the metallic and insulating states are accounted for by the double-exchange-like and the superexchange mechanism, respectively. In reality, however, the situation may not be that simple, since there could be some effects of extra-carriers originating from the intrinsic or extrinsic O-vacancies. The present study serves to provide basic band structure informations for understanding the magnetic mechanisms in these systems.

In conclusion, the LSDA yields the half-metallic ground state for Co-doped $`\mathrm{TiO}_2`$ with the carrier type of mainly Co $`3d`$ states. In contrast, the LSDA+$`U`$+SO yields the insulating ground state and the low spin state with $`1\mu _B`$ spin moment and $`0.9\mu _B`$ orbital moment per Co ion. The possible oxygen vacancies near Co sites substantially affect the magnetic properties: the intermediate spin state of Co with 2.53 $`\mu _B`$ spin moment is realized and the orbital moment is reduced to 0.28 $`\mu _B`$. We have also found that Mn and Fe-doped $`\mathrm{TiO}_2`$ have the magnetic ground states, while Ni-doped $`\mathrm{TiO}_2`$ has the paramagnetic ground state.

Acknowledgments $``$ This work was supported by the KOSEF through the eSSC at POSTECH and in part by the BK21 Project. Helpful discussions with J.-H. Park and Y.H. Jeong are greatly appreciated.