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# Anisotropy of exchange stiffness and its effect on the properties of magnets

## I Introduction

The formation and dynamics of magnetic domain structures are commonly studied by micromagnetic methods employing the phenomenological gradient expansion for the ‘exchange term’ in the free energy. Kittel  For a crystal of arbitrary symmetry this term may be generally written as

$$F_{\mathrm{ex}}=A_{\alpha \beta }\frac{e_\gamma }{r_\alpha }\frac{e_\gamma }{r_\beta }d^3r$$
(1)
where $`𝐞(𝐫)=𝐌(𝐫)/M`$ is the unit vector parallel to magnetization, summation is assumed over repeated Cartesian indices, $`A_{\alpha \beta }=MD_{\alpha \beta }/4`$, and $`D_{\alpha \beta }`$ is the spin-wave stiffness tensor which determines the long-wavelength part of the magnon spectrum as $`\mathrm{}\omega (𝐪)=D_{\alpha \beta }q_\alpha q_\beta `$. In a cubic crystal $`A_{\alpha \beta }=A\delta _{\alpha \beta }`$ where $`\delta _{\alpha \beta }`$ is the Kronecker symbol, and $`A`$ is commonly referred to as the exchange constant. Below $`A_{\alpha \beta }`$ is referred to as the exchange stiffness tensor.

A cubic crystal may only have a fourth-order magnetocrystalline anisotropy (MCA) in the spin-orbit coupling parameter $`\xi `$, while a non-cubic crystal has MCA in the second order in $`\xi `$. Since magnetic hardness generally requires high MCA, all known hard magnets are non-cubic. Many of them are uniaxial, so that $`A_{\alpha \beta }`$ has two principal components, in-plane $`A_{\mathrm{ab}}`$ and out-of-plane $`A_\mathrm{c}`$.

The components of the exchange stiffness tensor may be found both theoretically using non-collinear spin-polarized band structure calculations, and experimentally, from the long-wavelength part of the magnon dispersion spectrum. Nevertheless, to my knowledge, none of these methods was applied to hard magnets, and the isotropic model ($`A_\mathrm{c}=A_{\mathrm{ab}}=A`$) was explicitly used in all micromagnetic calculations (see, e.g., Refs. Kron, ; Schrefl, ), while $`A`$ is usually estimated from the Curie temperature. Skomski-book  This paper reports the results of calculations of $`A_{\mathrm{ab}}`$ and $`A_\mathrm{c}`$ for several uniaxial hard magnets including CoPt, FePt, FePd and the SmCo5-like compound YCo5. It turns out that exchange stiffness anisotropy in hard magnets is typically quite large.

Strong anisotropy of exchange stiffness may significantly affect the hysteretic properties of a magnet, because it translates into anisotropic domain wall surface tension:

$$\gamma _n=4(A_nK)^{1/2}$$
(2)
where $`K`$ is the MCA constant, and $`A_n`$ is the exchange stiffness along the direction normal to the domain wall. Therefore, the domain walls have a tendency to align normal to the magnetically soft direction (the one with the lowest $`A_n`$).

On the other hand, according to the pole avoidance principle, the magnetostatic contribution to the free energy prefers to eliminate the ‘magnetic charges’ $`\rho =div𝐌`$ localized on the domain walls by aligning them parallel to the magnetization axis. For a magnet with easy-axis MCA, if $`A_{\mathrm{ab}}<A_\mathrm{c}`$ then the exchange term favors the alignment of domain walls parallel to the easy axis, just as the magnetostatic term. However, if $`A_{\mathrm{ab}}>A_\mathrm{c}`$ as in all studied alloys, then the exchange and magnetostatic terms favor different (orthogonal) domain wall orientations. The relative importance of these terms depends on the length scale and geometry of the domain structure. As we will see below, the exchange term often dominates in hard magnets with sufficiently fine domain structures. In this case common considerations based on the pole avoidance principle are inapplicable, and various peculiarities in the domain structure and its response to the external magnetic field should be expected.

The rest of the paper is organized as follows. Anisotropy of exchange stiffness in several typical hard magnets is determined using first-principles calculations in Section II. Temperature dependence of the exchange stiffness anisotropy is discussed in Section III. The following sections describe the effects of exchange stiffness anisotropy on the properties of the domain structure. Anisotropic domain wall bending is considered in Section IV from the general point of view. The effect of anisotropic domain wall bending on the coercivity of cellular Sm-Co magnets is addressed in Section V. Section VI examines the effects of exchange stiffness anisotropy on the structure of domain walls and coercivity of polytwinned CoPt type magnets. Section VII concludes the paper.

## II Calculation of exchange stiffness in CoPt type and YCo5 magnets

The values of $`A_{\mathrm{ab}}`$, $`A_\mathrm{c}`$ were calculated using the spin-spiral formulation SS  of the tight-binding linear muffin-tin orbiral (TB-LMTO) method within the atomic sphere approximation (ASA) including the ‘combined correction’ term. Andersen  The spin-spiral (“frozen magnon”) approach is much more reliable compared to the calculation of exchange stiffness based on a finite number of pair exchange parameters, because in practice the corresponding sum in real space does not converge.

Local spin density approximation (LSDA) was used with von Barth-Hedin exchange-correlation potential. vBH  The calculations were done for experimental values CoPtstr ; Pearson ; YCo5str  of lattice constants given in Table I. The atomic sphere radii for both constituents were taken to be equal to each other in CoPt, FePt and FePd. In YCo5 the radii were 3.548 a.u. for Y and 2.627 a.u. for Co in both inequivalent positions. The calculations were repeated for two setups with three ($`l_{\mathrm{max}}=2`$) and four ($`l_{\mathrm{max}}=3`$) basis functions per atom, and care was taken to achieve convergence with the Brillouin zone sampling. Spin-orbit coupling was neglected.

In the spin-spiral method the direction of the magnetic moment at site $`i`$ depends on coordinates as

$$𝐞_i=(\mathrm{sin}\theta \mathrm{cos}\mathrm{𝐪𝐫}_i,\mathrm{sin}\theta \mathrm{sin}\mathrm{𝐪𝐫}_i,\mathrm{cos}\theta )$$
(3)
where $`𝐪`$ is the wave vector and $`\theta `$ the amplitude of the spin spiral. For a spin spiral with small $`q`$ at zero temperature, according to (1), we have

$$E/V=A_{\alpha \beta }q_\alpha q_\beta \mathrm{sin}^2\theta .$$
(4)
where $`E`$ and $`V`$ are the excess total energy referenced from the ferromagnetic state and volume of the computational cell.

The results listed in Table 1 show that the exchange stiffness anisotropy is quite large in all studied alloys. Notably, $`A_{\mathrm{ab}}`$ is everywhere greater than $`A_\mathrm{c}`$ due to the predominantly in-plane bonding between Fe or Co atoms. For comparison, the values of $`A_{\mathrm{ab}}`$ and $`A_\mathrm{c}`$ were also calculated for hcp cobalt. Here the exchange stiffness is almost isotropic as expected, and its value of approximately 3.5$`\times 10^6`$ erg/cm (or $`D600`$ meV$``$Å2) is in good agreement with experiment BLSW  and with other calculations. Cooke ; Liu  The exchange stiffness for both directions is larger in YCo5 compared to CoPt type alloys due to higher Co concentration. $`A_{\mathrm{ab}}`$ in YCo5 is close to that in hcp Co.

The out-of-plane exchange stiffness in FePt is unusually small and very sensitive to the lattice parameter $`c`$. This magnetostructural effect may be quantified by the value $`W=dA_\mathrm{c}/d\mathrm{ln}c=2610^6`$ erg/cm. Low value of $`A_\mathrm{c}`$ and high value of $`W`$ imply that moderate compression of the order of 1–2% along the $`c`$ axis may induce magnetic instability in FePt with the formation of a spin wave in the $`c`$ direction. This conclusion agrees qualitatively with the results of other studies suggesting that the layered antiferromagnetically ordered (AFM) state (a special case of such spin wave) in FePt has lower energy compared to the ferromagnetic (FM) state under moderate $`c/a`$ reduction Zeng  or even at experimental lattice parameters. Brown  However, strong sensitivity of $`A_\mathrm{c}`$ to the basis set (see Table 1) indicates that ASA is too crude for the description of magnetic energetics in FePt. On the other hand, the LSDA approximation also seems to be insufficient, because adding any of the two types of gradient corrections LMH ; PW  to the LSDA exchange-correlation potential notably tends to stabilize the FM phase.

Competition between different magnetic structures (including non-collinear ones) is characteristic for fcc phases of iron Nordstrom  and its alloys (Fe3Pt is a known Invar alloy), and hence it is not surprising for FePt. Indeed, while FePt is tetragonal, its structure fully retains the topology of the fcc lattice if Fe and Pt sites are considered equivalent.

From the practical point of view, structural sensitivity of $`A_\mathrm{c}`$ in FePt suggests that the exchange stiffness anisotropy in this magnet may be controlled using chemical pressure, Zeng  appropriate doping or off-stoichiometry. In view of the strong effect of this anisotropy on the hysteretic properties (see below), this possibility may prove useful in applications, such as the design of perpendicular magnetic recording media.

## III Temperature dependence

It is obvious that exchange stiffness anisotropy $`\alpha `$ is an additional parameter of micromagnetics which may have a strong effect on the coercivity and other properties of magnets. In this connection it is worth noting that in some materials $`\alpha `$ may strongly depend on temperature and doping. For example, consider a layered magnet with atoms of type A in even layers and type B in odd layers. Suppose that the exchange interaction is strong for A–A pairs, negligible for B–B pairs, and small for A–B pairs. This is a good approximation for all CoPt type magnets, where A corresponds to the 3d metal, and B to Pt or Pd. If we assume that the magnitudes of the magnetic moments $`M_A`$ and $`M_B`$ do not depend on temperature (rigid local moments model), in the mean field approximation the reduced magnetization of the B layer $`m_B=𝐌_B/M_B`$ is

$$m_B=f(2J_{BA}m_A/T)$$
(5)
where $`m_A=𝐌_A/M_A`$, $`f(x)=\mathrm{coth}(x)1/x`$, and $`J_{BA}=_jJ_{ij}`$ where site $`i`$ is within the B layer and $`j`$ runs over A sites. Since $`J_{BA}`$, as we assumed, is much smaller than $`J_{AA}`$ (defined with both $`i`$ and $`j`$ in the A layer), there is a wide range of temperatures where the alloy is still ferromagnetic, but $`J_{BA}/T1`$. In this region $`f(x)x/3`$, and, supposing that the Curie temperature $`T_c`$ is almost entirely determined by A–A interactions ($`T_c2J_{AA}/3`$), we obtain

$$\frac{m_B}{m_A}\frac{J_{BA}}{J_{AA}}\frac{T_c}{T},$$
(6)
that is, the ratio of magnetizations of B and A sublattices is inversely proportional to temperature. Obviously, the relative contribution of A–B pairs to $`A_{\mathrm{ab}}`$ and $`A_\mathrm{c}`$ in the mean-field approximation follows the same law. At the same time, due to the layered structure the A–B pairs may give an important contribution to $`A_\mathrm{c}`$ at $`T=0`$ (according to the calculation, this is the case in FePt). Eq. (6) implies that close to $`T_c`$ this contribution is reduced by a factor $`J_{BA}/J_{AA}`$, and hence $`\alpha `$ is essentially determined only by exchange interaction in A–A pairs.

In addition, in magnets like FePt the induced magnetic moments of Pt atoms should be more easily destroyed by thermal excitations compared to the self-induced, well-localized Fe moments, and the temperature dependence of $`\alpha `$ should be even more pronounced.

On the other hand, non-magnetic impurities in a layered system (e.g. Cu in SmCo5) may energetically prefer some specific layers. At high concentration of such impurities the interlayer exchange coupling will be strongly reduced, again decreasing $`\alpha `$ and also enhancing its temperature dependence.

These effects provide an interesting mechanism for the dependence of magnetic properties on temperature and doping due to the increased domain wall bending. This relationship may be important in Sm-Co type magnets where domain walls are heavily bent, as discussed in Section V.

## IV Anisotropic domain wall bending

Bending of pinned domain walls in external magnetic field was invoked by many authors to describe certain aspects of coercivity and hysteresis in magnets. Kersten ; Globus ; Zijlstra ; HKcurv ; Durst ; Skomski  This bending, which generally manifests itself in the initial magnetic susceptibility, was incorporated in the Globus model to describe the hysteresis loop of granular magnets. Globus  Pinning of bending domain walls on an array of defects was also considered by a number of authors, see Ref. HKcurv,  and references therein.

In real magnets domain wall bending may play a more subtle role in the magnetization reversal. For some microstructures bending of domain walls may facilitate their pinning by increasing the area of contact with pinning centers. In particular, this mechanism was discussed in the studies of coercivity and hysteresis loop in SmCo5 powders Zijlstra  and in cellular Sm–Co magnets. Durst ; Skomski

In previous treatments of domain wall bending the exchange stiffness was assumed to be isotropic. Here we will discuss the effect of exchange stiffness anisotropy on the domain wall bending.

First, we will study domain wall bending neglecting the associated stray fields. As we will see below, this approximation is valid when the characteristic flux closure length is sufficiently small.

To get a general feeling of the problem of domain wall bending, it is useful to invoke a direct analogy between domain walls and foam bubbles. Indeed, in the presence of external magnetic field $`𝐇`$ the domain walls in a uniaxial magnet experience constant pressure of magnitude $`2\mathrm{𝐌𝐇}`$ directed away from the regions where $`\mathrm{𝐇𝐌}`$ is positive. On the other hand, if the exchange stiffness tensor is isotropic, the free energy of a domain wall is simply proportional to its total area, just as that of a foam membrane.

This analogy allows one to guess the equilibrium configurations of domain walls pinned by certain symmetric pinning sites. For example, a domain wall pinned by a circular defect should obviously have the form of a sphere segment with radius $`R`$ related to the external field as $`R=\gamma (\mathrm{𝐌𝐇})^1`$ (the Laplace pressure $`2\gamma /R`$ of the curved domain wall compensates the applied pressure $`2\mathrm{𝐌𝐇}`$). This result was obtained in Ref. Skomski,  where the sphere segment was used as a variational trial function. A domain wall pinned at two parallel straight lines assumes cylindrical shape with twice as smaller radius; this solution was discussed for a domain wall in a thin ferroelectric film. DWferroel

If exchange stiffness is anisotropic, the analogy with the foam membrane no longer holds, because the domain wall surface tension is also anisotropic. Denoting the angle between the normal to the domain wall and the magnetization axis as $`\varphi `$, the surface tension of the domain wall is given by (2) with

$$A_n=A_{\mathrm{ab}}\mathrm{sin}^2\varphi +A_\mathrm{c}\mathrm{cos}^2\varphi $$
(7)
Consider a domain wall pinned at a closed curve $`B`$ with a typical size $`R_0`$ lying in the $`x=0`$ plane, choosing the $`z`$ axis parallel to the easy magnetization axis. The shape of the domain wall is defined by a function $`\xi =\xi (y,z)`$ with $`\xi =0`$ at the boundary $`B`$. The total free energy is easily shown to be (we still neglect the stray fields and assume for simplicity that $`𝐇`$ is parallel to the $`z`$ axis):

$$F=\left[\gamma _{\mathrm{ab}}\sqrt{1+(_y\xi )^2+\alpha (_z\xi )^2}2MH\xi \right]𝑑y𝑑z$$
(8)
where $`\gamma _{\mathrm{ab}}`$ is the surface tension of a domain wall parallel to the $`z`$ axis, the integral is taken over the area bounded by $`B`$, and $`_y/_y`$, etc. In the isotropic case Eq. (8) reduces to the expressions of Refs. Skomski, ; DWferroel, . In zero field the equilibrium shape of the domain wall is just $`\xi =0`$, while at $`H0`$ it satisfies the Euler-Lagrange equation corresponding to the variational problem $`\delta F=0`$:

$$\left(_yR^1_y+\alpha _zR^1_z\right)\xi +R_{\mathrm{ab}}^1=0,$$
(9)
where $`R`$ is the square root from Eq. (8), and $`R_{\mathrm{ab}}^1=2MH/\gamma _{\mathrm{ab}}`$ is the domain wall curvature for “in-plane bending” (i.e. that with $`_z\xi 0`$). The role of exchange stiffness anisotropy is seen most clearly for the case when the external field is weak, $`H\gamma (MR_0)^1`$, and $`\xi R_0`$. In this case we obtain to first order in $`\xi `$:

$$\left(_y^2+\alpha _z^2\right)\xi +R_{\mathrm{ab}}^1=0$$
(10)
Eq. (10) shows that the domain wall bends more easily “out of plane” ($`_y\xi =0`$) if $`\alpha <1`$ and “in plane” ($`_z\xi =0`$) if $`\alpha >1`$. Indeed, if the boundary $`B`$ is formed by two straight segments parallel to the $`z`$ direction as in Ref. DWferroel,  (e.g., pinholes in a film) at distance $`L=2R_0`$ from each other, then $`\xi `$ does not depend on $`z`$, and from (10) we obtain the angle of domain wall deflection at the pinning site: $`\beta =2MHR_0/\gamma _{\mathrm{ab}}`$. On the other hand, if the boundary $`B`$ is formed by straight lines parallel to $`y`$ direction (e.g., scratches on a film surface), then $`\xi `$ does not depend on $`y`$, and the deflection angle is $`\alpha ^1`$ times larger. The latter configuration is shown in Fig. 1.

The practical implication of this result is that the efficiency of pinning centers in a magnet with anisotropic exchange stiffness depends on their orientation. In $`\alpha <1`$ case typical for hard magnets the domain walls bend more easily when pinned by defects that are normal to the magnetization axis.

The exact shape of the domain wall in external field may be found from the solution of the Euler-Lagrange equation without the assumption $`\xi R_0`$. This yields the circular cylinder segment DWferroel  of radius $`R_{\mathrm{ab}}`$ for in-plane bending, and the elliptic cylinder segment for out-of-plane bending:

$$(\xi \xi _0)^2+\alpha ^1z^2=R_{\mathrm{ab}}^2$$
(11)
where $`\xi _0^2=R_{\mathrm{ab}}^2R_0^2/\alpha `$.

Now, let us clarify the role of magnetostatic (stray) fields. If the domain wall is parallel to the magnetization axis $`z`$, it has no net magnetic charge. Any deviation from this alignment produces magnetic charge on the wall with surface density $`\sigma =2M\mathrm{cos}\varphi `$, where $`\varphi `$ is defined exactly as in Eq. (7). Obviously, in-plane domain wall bending does not induce any charges on the wall, and we should only be concerned about stray fields when we are dealing with out-of-plane curvature.

To estimate when stray fields may notably affect out-of-plane domain wall bending, we have to compare the magnetostatic energy $`\delta ϵ_m`$ generated by domain wall charging to the excess surface free energy $`\delta ϵ_s`$ associated with this bending (both energies are defined per unit length in the $`y`$ direction). We assume that the domain wall is pinned by two line defects parallel to the $`y`$ axis and displaced from each other by a distance $`L=2R_0`$ along the $`z`$ axis, as shown in Fig. 1. We will find $`\delta ϵ_m`$ and $`\delta ϵ_s`$ for a domain wall bent in a weak field. As follows from Eq. (10), in this case the domain wall is shaped as a segment of a circular cylinder of large radius $`R=\alpha R_{\mathrm{ab}}`$. Substituting this solution in Eq. (8) we obtain $`\delta ϵ_s\frac{1}{3}\alpha \gamma _{\mathrm{ab}}R_0^3/R^2`$.

The magnetostatic energy is given by the integral

$$\delta ϵ_m=\frac{1}{2}\mathrm{𝐌𝐇}_m𝑑x𝑑z$$
(12)
where $`𝐇_m`$ is the stray field generated by the surface charges on the domain wall. The distribution of these charges is antisymmetric with respect to the $`z=0`$ plane (see Fig. 1), and the stray field obviously falls off at the length scale of $`R_0`$. The total positive charge per unit length of the wall is of the order $`\rho _+MR_0^2/R`$ (assuming $`RR_0`$). Since the magnetization is reversed at the domain wall, there is a strong cancellation in the integral (12). Indeed, using the superposition principle, let us add a fictitious domain wall which is a mirror image of the real domain wall with respect to the $`x=0`$ plane. This fictitious wall is shown in Fig. 1 by the gray dashed line. Mirror reflection also reverses the sign of the magnetic charges. For symmetry considerations, the contribution to the integral (12) from *outside* of the lens-shaped area between the real and fictitious walls doubles when the fictitious charges are added. At the same time, this contribution is negligibly small, because the two walls form a thin capacitor, and the field is confined to its interior. Therefore, only this interior region of cross-section $`\frac{4}{3}R_0^3/R`$ contributes to $`\delta ϵ_m`$. The stray field in this area is of the order $`2\rho _+/R_0`$ (now we should take the field only from the real domain wall), and from (12) we find $`\delta ϵ_m\frac{4}{3}M^2R_0^4/R^2`$. Thus, we obtain $`\delta ϵ_m/\delta ϵ_s=\nu M^2R_0/(\alpha \gamma _{\mathrm{ab}})`$ where the form-factor $`\nu 4`$. This relation also holds when the curvature is not small ($`RR_0`$), but $`\nu `$ should be somewhat different.

The relative importance of the magnetostatic energy increases linearly with $`R_0`$. Using the relation $`\gamma _{\mathrm{ab}}=4K\delta _{\mathrm{ab}}/\pi `$ where $`\delta _{\mathrm{ab}}=\pi (A_{\mathrm{ab}}/K)^{1/2}`$ is the in-plane domain wall width, we find that $`\delta ϵ_m`$ overcomes $`\delta ϵ_s`$ at $`Ll_{\mathrm{cr}}=4\alpha \delta _{\mathrm{ab}}/\eta `$, where $`\eta =2\pi M^2/K`$ is the dimensionless magnetostatic parameter (in hard magnets $`\eta `$ is small, e.g. in Sm2Co17, CoPt and FePt it is close to 0.1). Thus, at $`Ll_{\mathrm{cr}}`$ the external field works mainly against the domain wall surface tension, and its anisotropy is reflected in the domain wall bending according to Eq. (9). At $`Ll_{\mathrm{cr}}`$ the external field works mainly against magnetostatic forces, which makes the contribution of surface tension (together with its anisotropy) unimportant. By minimizing the total free energy given by Eq. (8) with $`\delta ϵ_m`$ added, we find the deflection angle taking into account all energy terms: $`\beta \beta _0L/(l_{\mathrm{cr}}+L)`$ where $`\beta _0=H/2M`$. Note, however, that this expression is approximate, because the equilibrium shape of the domain wall at $`Ll_{\mathrm{cr}}`$ is no more a cylindrical segment, and because we derived it assuming $`RR_0`$. At $`Ll_{\mathrm{cr}}`$ this result coincides with $`\beta `$ found above neglecting the stray fields. However, as $`L`$ is increased beyond $`l_{\mathrm{cr}}`$, $`\beta `$ approaches its asymptotic limit $`\beta _0`$ and stops changing.

In general, the parameter $`l_{\mathrm{cr}}`$ appears in all problems when magnetostatic interaction competes with the domain wall energy. In a specific geometry, the characteristic *flux closure length* $`l_f`$ should be compared with this parameter. At $`l_fl_{\mathrm{cr}}`$ the magnetostatic interaction dominates; at $`l_fl_{\mathrm{cr}}`$ it may be neglected. In particular, the crossover length $`l_{\mathrm{cr}}`$ has the order of the material parameter $`\lambda `$ of the magnetic bubble domain theory (see, e.g., Ref. Bubbles, ). Together with $`\eta `$, this parameter also controls the structure of charged domain walls in thin films. Hubert  The critical single-domain size of a particle $`R_{\mathrm{sd}}`$ is also proportional to $`l_{\mathrm{cr}}`$; for example, for a sphere with isotropic exchange stiffness $`R_{\mathrm{sd}}5.6\delta /\eta `$Skomski-book

## V Cellular Sm-Co magnets

Magnetization reversal in cellular Sm–Co magnets involves heavy bending of domain walls. Since the anisotropy of exchange stiffness strongly affects the ability of domain walls to bend, it is likely to play an important role in the development of coercivity. In this section we will focus on the model of repulsive domain wall pinning at the cell boundaries and show that this mechanism can not be realized unless the exchange stiffness is strongly anisotropic, and specifically oriented line defects (such as those provided by the platelet phase) are available for domain wall pinning *in addition* to the cell boundaries.

Precipitation-hardened magnets based on an appropriately doped Sm2Co17–SmCo5 system develop outstanding magnetic hardness in a wide range of temperatures. It is associated with the formation of a cellular microstructure where rhomboid Sm2Co17-based (2:17) cells are surrounded by SmCo5-based (1:5) boundary phase LM ; FS ; Del-Tang  and is usually explained by domain wall pinning at the cell boundaries. LM  Some other mechanisms of coercivity were also suggested. Tang02 ; Laughlin ; Katter

Whether pinning at the cell boundaries is attractive or repulsive depends on the magnetic properties of 2:17 and 1:5 phases for the given (doped) system. Recent experiments of Kronmüller and Goll Kr-Goll  support the hypothesis that pinning is repulsive at room temperature but attractive at high temperatures, which also explains the anomalous temperature dependence of coercivity (see Ref. Tang02,  and references therein).

The estimated unpinning field for the cell boundaries (in the *plane-parallel* configuration) agrees with the experimentally observed coercivity. Kr-Goll  However, this does not fully explain high coercivity, because magnetization reversal always takes the path of lowest energetic barriers. It is not sufficient for a high barrier to be present; it is necessary that there be no way around it. The domain walls might move parallel to the hexagonal axis and never align parallel to the cell boundaries. In order to be pressed against the cell boundaries, the domain walls must bend in the external field. Skomski Skomski  estimated the deflection angle $`\beta `$ of a domain wall at a pinning site at 56o assuming $`H=0.8`$ T, cell size $`L=80`$ nm, spherical bending, and isotropic exchange stiffness.

However, this value of the external field appears to be too high for this estimate. Indeed, domain wall bending requires pinning at some ‘seed defects’ other than the cell boundaries. similarconcept  In order to estimate the unpinning field for these defects, we note that the coercivity of samples that had not been subjected to slow cooling is only of the order of 0.1 T. Kr-Goll  The role of slow cooling is likely to promote the formation of the 1:5 phase with segregated copper. Kr-Goll  Assuming that the properties of the 2:17 cells are essentially unchanged during the slow cooling, we may take the value of 0.1 T as an estimate of the unpinning field for the seed defects. The same value corresponds to domain wall pinning at the vertices of the cells. Skomski  Thus, we obtain $`\beta 6^{}`$ which is clearly insufficient to press the domain wall against the cell boundary.

The above estimate assumes spherical bending and isotropic exchange stiffness. In reality, it is reasonable to assume that the values of exchange stiffness anisotropy in the 2:17 phases of the Sm-Co and Y-Co systems are very close because exchange coupling is dominated by Co-Co pairs. Indeed, the Curie temperatures of all R2Co17 phases (where R is a rare-earth atom or yttrium) are almost identical, Skomski-book  while the 2:17 phase may be obtained from the 1:5 phase simply by a replacement of every third samarium atom by a Co2 dumbbell. Thus, we assume that the factor $`\alpha `$ in pure Sm2Co17 is close to its value of 0.4 obtained for YCo5 at $`T=0`$ (Table 1). How does this affect the estimate of $`\beta `$? As follows from Eq. (10), exchange stiffness anisotropy strongly facilitates domain wall bending only if it is pinned by line defects normal to the magnetization axis (as in Fig. 1). In this case the deflection angle $`\beta `$ contains an additional factor of $`\alpha ^1`$ due to exchange stiffness anisotropy and a factor of 2 due to the fact that bending is cylindric instead of spheric. This brings $`\beta `$ to 30, neglecting the effect of stray fields.

The magnetostatic term in the total energy of a bent domain wall is notable, although not yet dominating for the cell size $`L=80`$ nm. Indeed, taking $`A_{\mathrm{ab}}=4\times 10^6`$ erg/cm and $`\alpha =0.4`$ as found above for YCo5, $`K=3\times 10^7`$ erg/cm3 (Ref. Kr-Goll, ), and $`M=950`$ emu/cm3 we obtain $`\gamma _{\mathrm{ab}}=44`$ erg/cm2, $`\delta _{\mathrm{ab}}=12`$ nm, $`\eta =0.15`$, and $`l_{\mathrm{cr}}130`$ nm. Using the approximate formula from Section IV, we arrive at the final estimate of $`\beta 18^{}`$.

Let us summarize the results obtained above. For the typical cell size of 80 nm the external field of 0.1 T (corresponding to the unpinning of uncurved walls) may induce the domain wall deflection of about $`18^{}`$ if the exchange stiffness anisotropy is large and if the domain walls may be initially pinned by line defects normal to the magnetization axis. If either of these two conditions is not met, the domain walls only deflect by about $`6^{}`$ before they are unpinned from the initial pinning centers.

According to these estimates, the deflection angle does not reach the typical cell-boundary inclination of $`30^{}`$. Although our assumptions may be loosened up to some extent (for example, allowing for a somewhat larger unpinning field for uncurved walls), it seems clear that the repulsive cell-boundary pinning mechanism of coercivity may only be realized in Sm–Co magnets under a very favorable set of circumstances. In particular, it requires the presence of initial pinning defects normal to the $`z`$ axis.

High coercivity develops in Sm-Co magnets *only* when they are doped with zirconium Zr-doping  which promotes the formation of thin lamellae normal to the hexagonal axis of the crystal. The intersections of these lamellae with cell boundaries have the “right” orientation needed for high coercivity in the repulsive pinning case. Therefore, *if* high coercivity of cellular Sm-Co magnets is due to repulsive pinning at the cell boundaries, it is likely that the lamellar phase provides the initial pinning centers for domain wall bending. This conclusion does not contradict the observation Kr-Goll  that in the low-coercivity state obtained after annealing at 800C the microstructure and the platelet phase are fully developed. Indeed, the platelet phase simply provides initial pinning sites which may be useful only in the presence of strongly pinning cell boundaries developing only after the slow cooling. However, the microscopic origin of pinning at the initial pinning sites is yet to be determined.

## VI Slanting and ‘smart pinning’ of domain walls in CoPt-type magnets

In this section we will explore the effects of exchange stiffness anisotropy on the structure of domain walls and magnetization reversal in polytwinned CoPt-type magnets. The microstructure of these magnets consists of regular stacks of L10-ordered domains ($`c`$-domains). In each stack the $`c`$-domains are separated by parallel twin boundaries in one of the {110} planes. Kandaurova-JMMM ; Leroux91 ; Soffa2000 ; Khach ; BPSV  There is always a high density of antiphase boundaries within the $`c`$-domains. Leroux91 ; Soffa2000 ; Khach ; BPSV ; Shur-CoPt

Usually the $`c`$-domain thickness $`d`$ is large compared to the domain wall width $`\delta 5`$ nm, and each $`c`$-domain may be regarded as an individual magnetic domain with intrinsic 90 domain walls at the twin boundaries. Kandaurova-JMMM  The dynamic domain structure is formed by macrodomain walls Kandaurova-JMMM ; Soffa2000  crossing many twin boundaries in a stack. These walls are split at the twin boundaries, and their segments are coupled only by relatively weak magnetostatic forces. BA-jap

Below we study the effects of exchange stiffness anisotropy on the properties of macrodomain walls. We will describe the orientation of macrodomain wall segments, the energetical preference of different global macrodomain wall orientations, the rotation of segments during macrodomain wall splitting in external field, and the relation of these properties with coercivity.

Consider a (1$`\overline{1}0`$) oriented macrodomain wall shown schematically in Fig. 2. As it is shown by large empty arrows, the magnetization in each $`c`$-domain is parallel to the easy $`c`$ axis, and it is reversed at the macrodomain wall. The exchange stiffness $`A_n`$ is given by Eq. (7) where $`\varphi `$, as shown in Fig. 2, is now the angle between the normal to the domain wall segment and the tetragonal axis $`c`$. Without magnetostatic interaction, the surface tension of the macrodomain wall (e.g., the free energy of the domain wall segment per unit normal cross-section) is $`4(A_nK)^{1/2}[\mathrm{cos}(\frac{\pi }{4}\varphi )]^1`$. Minimizing over $`\varphi `$ we obtain

$$\mathrm{tan}\varphi =\alpha $$
(13)
where, as above, $`\alpha =A_\mathrm{c}/A_{\mathrm{ab}}`$. This result is analogous to a similar expression obtained for an antiphase boundary. Vaks-APB  We see that for $`A_\mathrm{c}=A_{\mathrm{ab}}`$ (isotropic exchange stiffness) $`\varphi =\pi /4`$ as it should be — the domain wall has no preferential orientation and simply minimizes its area by aligning perpendicular to the twin boundaries. For $`A_\mathrm{c}A_{\mathrm{ab}}`$ the domain wall segments slant so as to decrease the surface tension.

Segments of a (1$`\overline{1}0`$) macrodomain wall carry magnetic charges of alternating signs, BA-jap  and the flux closure length $`l_f`$ is obviously of the order of the $`c`$-domain thickness $`d`$. Therefore, at $`dl_{\mathrm{cr}}`$ the magnetostatic interaction dominates, and the segments align parallel to the tetragonal axis to get rid of the magnetic charge, while at $`dl_{\mathrm{cr}}`$ their orientation is determined by Eq. (13). Here $`l_{\mathrm{cr}}`$ is proportional to $`\delta /\eta `$, but the form-factor is different from that found in Section IV for domain wall bending. In CoPt and FePt $`l_{\mathrm{cr}}`$ is of the order of 50 nm. Thus, while $`d`$ increases during the microstructural coarsening, the domain wall segments gradually slant from the angle given by (13) towards the tetragonal axis. Bloch-Neel

Contrary to the (1$`\overline{1}0`$) oriented macrodomain wall, the segments of a (001) oriented one are perpendicular to the twin boundaries at any $`d`$, because this minimizes both the surface energy and the magnetostatic energy. At $`dl_{\mathrm{cr}}`$ the (001) macrodomain wall has lower energy than the (1$`\overline{1}0`$) one because its segments do not carry any magnetic charge. However, at $`dl_{\mathrm{cr}}`$ the preferential global orientation is determined by exchange stiffness anisotropy. The surface tension for (001) and (1$`\overline{1}0`$) macrodomain walls (per unit normal cross-section) is $`\gamma _{\mathrm{ab}}`$ and $`\gamma _{\mathrm{ab}}[2\alpha /(1+\alpha )]^{1/2}`$, respectively. Therefore, at $`\alpha >1`$ the (001) orientation is favorable, while in the typical case $`\alpha <1`$ the (1$`\overline{1}0`$) orientation is favorable. This explains why macrodomain walls observed in FePt crystals have {110} orientation Kandaurova-JMMM  while those in FePd with much larger $`\eta `$ and hence smaller $`l_{\mathrm{cr}}`$ have {100} orientation. Zhang92

High coercivity of CoPt-type magnets is likely due to the combination of macrodomain wall splitting and pinning of their segments at antiphase boundaries. BA-prb ; BA-jmm  The highest possible coercivity is achieved when antiphase boundaries are planar, and domain wall segments are parallel to them. DW-pinning  The antiphase boundaries in CoPt-type magnets often have a preferential crystallographic orientation, which is clear from theoretical considerations, Vaks-APB  and observed experimentally for CoPt. Leroux91  Typically they slant towards the tetragonal axis, *contrary* to the domain wall segments which slant away from the tetragonal axis at $`A_\mathrm{c}<A_{\mathrm{ab}}`$ and $`dl_{\mathrm{cr}}`$. This means that while $`d`$ increases during the microstructural coarsening, at some point the domain wall segments will become parallel to the preferential orientation of antiphase boundaries producing a maximum in the coercivity.

Interestingly, a similar segment rotation may occur dynamically. If the external field above the splitting threshold BA-prb  is applied parallel to the twin boundaries, the macrodomain wall is split in two “partial macrodomain walls” which are driven apart from each other. One partial wall is composed of segments in all odd $`c`$-domains, and the other of segments in even $`c`$-domains. Suppose that $`dl_{\mathrm{cr}}`$ so that the orientation of segments in the (1$`\overline{1}0`$) macrodomain wall is given by Eq. (13). Since these segments carry magnetic charges of $`\pm 2M\mathrm{cos}\varphi `$ per unit area, the two partial macrodomain walls carry equal charge densities of opposite sign. The corresponding stray field makes an additional contribution $`\mathrm{\Delta }E`$ to the magnetostatic energy proportional to the distance $`L`$ between the partial macrodomain walls. If the angle $`\varphi `$ were fixed, at $`Ll_{\mathrm{cr}}`$ this positive contribution would dominate over the surface energy of the segments (now the flux closure length $`l_f`$ is clearly $`L`$). Therefore, as the two partial macrodomain walls move apart ($`L`$ is increased to $`l_{\mathrm{cr}}`$), their segments gradually rotate toward the tetragonal axis to get rid of the magnetic charge.

As a result, at some $`L`$ the segments of a splitting macrodomain wall become parallel to antiphase boundaries, just as in the case of increasing $`d`$ discussed above. If the typical distance between antiphase boundaries is smaller than $`l_{\mathrm{cr}}`$ (the scale of $`L`$ where domain wall segment rotation occurs), the segments will be pinned by antiphase boundaries at the plain-parallel configuration. In this scenario the coercivity achieves its highest possible value for suitably oriented polytwinned stacks at any $`dl_{\mathrm{cr}}`$, i.e. at relatively early stages of coarsening. This mechanism may play an important role in real CoPt-type magnets developing high coercivity just at these early stages.

## VII Conclusion

Using the spin-spiral version of the TB-LMTO method, the in-plane and out-of-plane principal components of the exchange stiffness tensor were calculated for several typical hard magnets. The results show that this tensor usually has a considerable anisotropy. The out-of-plane component is smaller than the in-plane one in all studied hard magnets except pure hcp Co where exchange stiffness is isotropic. The anisotropy is especially high in FePt. In certain materials with intrinsically non-magnetic layers (CoPt, FePt, etc.) the anisotropy of exchange stiffness may strongly increase at finite temperatures or with suitable non-magnetic doping.

Anisotropy of exchange stiffness may have a strong effect on the orientation of domain walls and on their resistance to bending, and hence on the hysteretic properties of the magnet. These effects may be expected whenever the typical flux closure length associated with the stray fields does not exceed the crossover length $`l_{\mathrm{cr}}\delta /\eta `$ (see Section IV).

Low out-of-plane exchange stiffness facilitates out-of-plane domain wall bending. This effect is crucial for the development of coercivity in cellular Sm-Co magnets in the repulsive cell-boundary pinning regime. This regime may be realized only in the presence of linear pinning defects normal to the magnetization axis (such as the intersections of lamellae with the cell boundaries) providing initial pinning centers necessary for the domain walls to bend and get pressed against the strongly pinning cell boundaries. However, the estimates obtained in Section V suggest that the set of conditions for the realization of this regime is very strict.

In polytwinned CoPt-type magnets the competition between the anisotropy of exchange stiffness and magnetostatic interaction controls the orientation of domain wall segments and the preferential global macrodomain wall orientation. In particular, the domain wall segments gradually rotate toward the tetragonal axis during the microstructural coarsening as the $`c`$-domains become thicker. If the antiphase boundaries have a preferential orientation, the coercivity achieves its maximum at the $`c`$-domain thickness when the domain wall segments become parallel to the antiphase boundaries. The same competition also leads to the dynamic rotation of the segments of a macrodomain wall which is being split by the external field. This rotation may result in a dynamic self-locking of domain wall segments at antiphase boundaries.

The effects discussed in this paper demonstrate that the competition between exchange stiffness anisotropy and magnetostatic energy is a crucial driving force behind the formation and dynamics of nanoscale domain structures in hard magnets.

###### Acknowledgements.

I am much indebted to V.P. Antropov for numerous useful discussions and suggestions, and to M. van Schilfgaarde for the use of his computer codes. I also thank R. Sabirianov and R. Skomski for useful discussions. A large part of this work was carried out at Ames Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No. W-7405-82. This work was supported by the Director for Energy Research, Office of Basic Energy Sciences of the U.S. Department of Energy.


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# Halo Structure Traced by SDSS RR Lyrae

## 1. The Sample

The Sloan Digital Sky Survey (SDSS) is significantly contributing to the studies of Galactic structure. Extensive information about the SDSS can be found in Azebajian et al. (2003, and references therein). Here we discuss a sample of 3,127 candidate RR Lyrae stars selected in $``$1,000 deg2 of sky using color and variability information obtained from multiple SDSS imaging and spectrophotometric data. Details about the selection of candidate RR Lyrae stars using SDSS can be found in Ivezić et al. (2000, hereafter I00). This new sample is over 20 times larger than that analyzed by I00, and offers significant new clues about the Galactic halo structure. The estimated sample completeness is about 35%, and its efficiency (the fraction of true RR Lyrae stars) is about 90%. Additional analysis of the same sample is presented in a companion paper (Ivezić et al. 2003, hereafter I03). Here we attempt to answer the following questions:

* Is the cutoff in the radial distribution of halo RR Lyrae at $``$50-60 kpc suggested by the early SDSS data (I00) supported by the enlarged sample discussed here?
* Are there additional halo substructures comparable to those associated with the Sgr dwarf tidal stream?
* Is there evidence for the multiple perigalactic passages of the Sgr dwarf galaxy?

## 2.  Analysis

### 2.1. The Apparent Magnitude Distribution of the Selected Candidates

The distribution of a subsample of 1,269 candidate RR Lyrae stars along the Celestial Equator ($`|Dec|<1.25`$) in $`r`$ vs. RA diagram is shown in the top panel in Figure 1. The region studied by I00 corresponds to the range $`160<RA<235`$. As discernible from the figure, there seems to be an abrupt decrease in the number of selected candidates with $`r>19.5`$ in this region. However, the new data indicate that this is an anomaly; outside that region candidates are found all the way to the sample faint limit at $`r=20.7`$, including other directions on the sky not shown in the figure (see the companion paper, I03).

### 2.2.  Halo Substructure As Traced By RR Lyrae Stars

The distribution of selected stars shown in Figure 1 is very inhomogeneous. Especially prominent features are the clump associated with the Sgr dwarf tidal tail (leading arm) at RA $``$200-230, $`r`$ $``$19, Pal 5 globular cluster and associated tidal debris (RA $``$230, $`r`$ $``$17.4), and a clump at RA $``$180, $`r`$ $``$17. The latter is also detected by Vivas et al. (2001) using a complete sample of confirmed RR Lyrae stars discovered by the QUEST survey. Another prominent feature is the so-called “southern” clump, also associated with the Sgr dwarf tidal tail (trailing arm), and discovered using A-colored stars by Yanny et al. (2000). We note another, previously unreported, overdensity of fainter stars ($`r`$ $``$19-20, D $``$60-70 kpc) in approximately the same region (RA $``$30-60). The increased number of stars around RA $``$320 coincides with the point where the sampled part of the Celestial Equator is closest to the Galactic center, and is an expected consequence of the $`r^3`$ density distribution (Wetterer & McGraw 1996, and references therein). In summary, although the sample is increased by a factor of 20, the Sgr dwarf tidal stream remains by far the strongest detected feature.

### 2.3.  The Properties of the Sgr Dwarf Tidal Stream

About 1000 candidate RR Lyrae stars from the sample discussed here are found within 10 from the Sgr dwarf tidal stream plane, as defined by Majewski et al. (2003, hereafter M03). We use this subsample to search for evidence of multiple perigalactic passages, which should manifest themselves as multiple peaks in the number density along a line of sight that is in the orbital plane. The smoothed distribution of these stars is shown in Figure 2 (the employed coordinate system is same as in Figure 11 from M03). For unsmoothed data points, and histograms of the distance and radial velocity distributions see I03.

As evident, there are multiple peaks along each of the three lines of sight. The strongest clump is a part of the leading arm of the Sgr dwarf tidal tail. The weakest features visible in this figure are still marginally statistically significant (2-3$`\sigma `$), as determined by simulations of random samples of the same size. These multiple peaks suggest that the Sgr dwarf may have experienced multiple perigalactic passages, as predicted by some models (e.g. Ibata et al. 2001), but not all (Martinez-Delgado et al. 2003). Alternatively, comparison with an all-sky view of M giants (M03), shows by the white dots, indicates that perhaps some of the new clumps are part of the main trailing arm that extends from the Sgr core through the southern Galactic hemisphere, curves back towards the Galactic plane and continues through the northern Galactic hemisphere (see also Newberg et al. 2003). The clumps at (X,Y) of (-25,25) and (-80,-40) are consistent with this hypothesis, but the clumps at (-45,55) and (-45,-20) remain unexplained. On the other hand, the structures at large radii could be fluctuations unrelated to the Sgr dwarf tidal stream (e.g. see Bullock et al. 2001). For example, analogous analysis (such as that illustrated in Fig. 2) of candidates along the Celestial Equator (see Fig. 1) reveals only slightly weaker overdensities that are more than 30 away from the Sgr dwarf tidal stream plane. A more detailed statistical analysis is required to draw definitive conclusions, and will be presented in a forthcoming publication.

x

Funding for the creation and distribution of the SDSS Archive has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Aeronautics and Space Administration, the National Science Foundation, the U.S. Department of Energy, the Japanese Monbukagakusho, and the Max Planck Society. The SDSS Web site is http://www.sdss.org/.  x

## References

Azebajian, K., et al. 2003, AJ, in press

Bullock, J.S., Kravtsov, A.V., & Weinberg, D.H. 2001, ApJ, 548, 33

Ibata, R.A., et al. 2001, ApJ, 551, 294

Ivezić, Ž., et al. 2000, AJ, 120, 963

Ivezić, Ž., et al. 2003, in press (also on astro-ph)

Majewski, S. et al. 2003, astro-ph/0304198 (M03)

Martinez-Delgado, D., et al. 2003, astro-ph/0308009

Newberg, H.J., et al. 2003, submitted to ApJ

Vivas, A.K. et al. 2001, ApJL, 554, L33

Yanny, B., et al. 2000, ApJ, 540, 825

Wetterer, C.J., & McGraw, J.T. 1996, AJ 112, 1046


text:
# 1 The non-coherent contribution 𝐴(𝑤) (solid line) and the interference term 𝐵(𝑤) (dashed) as defined in eq.(), calculated by a numerical integration in eq.().

The recently observed by the Belle Collaboration narrow resonance $`X(3872)`$ at $`3872.0\pm 0.6\pm 0.5MeV`$ (and confirmed by CDF at $`3871.4\pm 0.7\pm 0.4MeV`$) decaying into $`\pi ^+\pi ^{}J/\psi `$ is within $`0.2\pm 0.7MeV`$ from the $`D^0\overline{D}^0`$ threshold. The extreme proximity of the resonance to the threshold naturally invites the suggestion that its wave function may have a large component with a pair of neutral pseudoscalar and vector $`D(\overline{D})`$ (anti)mesons. The spatial separation of the mesons in this component is sufficiently large for the mesons to retain their individual structure. Such configuration would clearly realize the long-standing conjecture of existence of “molecular charmonium” i.e. of resonances, which essentially are loosely bound states of charmed hadrons.

Clearly, the approximately $`1MeV`$ or less scale for the energy gap $`w`$ between the resonance and the threshold is quite likely to result in a completely different weight in the wave function of the $`X(3872)`$ of the pairs of neutral and charged $`D`$ mesons, since the threshold for the charged $`D^+\overline{D}^{}`$ pairs is another $`8.1\pm 0.5MeV`$ higher, which is ‘far’ in the scale of $`w`$. Thus the isospin is likely to be strongly violated in the $`X(3872)`$ resonance, which in the case if $`X(3872)`$ is even under $`C`$ parity, would allow the observed decay $`X(3872)\pi ^+\pi ^{}J/\psi `$ to be in fact occurring due to the decay $`X(3872)\rho ^0J\psi `$, in agreement with the very strong peaking at the maximal value of the spectrum of the invariant mass of the two pions. One can trivially notice that this conjecture can be readily tested by a search for decay involving neutral pions: $`X(3872)\pi ^0\pi ^0J/\psi `$. If indeed the pions emerge from the $`\rho ^0`$ resonance, the process with neutral pions should be absent. The decay with neutral pions is also forbidden, and the observed decay $`X(3872)\pi ^+\pi ^{}J/\psi `$ is manifestly due to an $`I=1`$ component of $`X(3872)`$, in the general case of $`C(X)=+1`$, even if the $`\rho ^0`$ dominance is not confirmed. Alternatively, if the discussed resonance is a $`C=1`$ state, the decay $`X(3872)\pi ^0\pi ^0J/\psi `$ is allowed with the dipion being in the $`I=0`$ isospin state, and the relation $`\mathrm{\Gamma }(X\pi ^+\pi ^{}J/\psi )=2\mathrm{\Gamma }(X\pi ^0\pi ^0J/\psi )`$ should hold to a good accuracy. (Any significant presence of an $`I=2`$ state of the dipion would obviously be totally exotic.)

Naturally, further study of the properties of $`X(3872)`$ will likely involve other possible decays of this resonance, including the decays related to the underlying transitions $`D^0D^0\pi ^0`$, $`D^0D^0\gamma `$, and the corresponding transitions between the anti-mesons. The main purpose of the present paper is to point out that at the characteristic momenta of the mesons in the wave function of the molecular $`D^0\overline{D}^0`$ component of the $`X(3872)`$ resonance the parameters of these decays should likely be measurably different from those of an incoherent sum of decays of free $`D^0`$ and $`\overline{D}^0`$ mesons. Rather the rates and the spectra of the decays $`X(3872)D^0\overline{D}^0\pi ^0`$ and $`X(3872)D^0\overline{D}^0\gamma `$ should exhibit binding effects and a significant interference between the underlying decays of vector mesons and anti-mesons. Thus an experimental study of these decays may reveal rather fine details of the structure of the $`X(3872)`$ resonance. In other words, the Dalitz plots of these decays would provide a “CAT scan” of the actual wave function of the mesons inside $`X(3872)`$.

It can be noted, that the spatial (momentum) dependence of the main part of the wave function of the mesons can be described, in a way, similar to that used for deuteron, and the essential unknown parameter for this part is the overall normalization, which represents the weight of the molecular component in the wave function of the $`X(3872)`$ resonance. Indeed, at the gap energy $`w\stackrel{<}{}\mathrm{\hspace{0.17em}1}MeV`$ the dynamics of the $`D^0\overline{D}^0`$ ($`\overline{D}^0D^0`$) meson pair is determined by momenta of order $`\kappa =\sqrt{2\mu |ϵ|}\stackrel{<}{}\mathrm{\hspace{0.17em}45}MeV`$, where $`\mu 966MeV`$ is the reduced mass of the system made of pseudoscalar and vector neutral $`D`$ mesons. Thus the characteristic distances $`\kappa ^1`$ are far beyond the range of the strong interaction, and the wave function at those characteristic distances is in fact given by the Schrödinger equation for free motion. On the other hand the value of $`\kappa `$ may well be comparable with the momentum $`p`$ of the pion emitted in the decay $`X(3872)D^0\overline{D}^0\pi ^0`$ ($`p_0=43MeV`$ for a decay of a free $`D^0`$ meson), which would give rise to large binding and interference effects in the decay. In the case of radiative decay $`X(3872)D^0\overline{D}^0\gamma `$, the representative value of the photon momentum $`k`$ is that in a free $`D^0`$ decay: $`k_0=137MeV`$. Although this value looks large as compared to $`\kappa `$, it will be shown that the relative magnitude of the interference effect is determined by the expression $`(2\kappa /k)\mathrm{arctan}(k/2\kappa )`$ and is significant for this decay as well.

In the following discussion it is assumed for definiteness that $`X(3872)`$ is below the $`D^0\overline{D}^0`$ threshold, so that $`w=m+MM(X)`$ is a positive quantity, where $`m=M(D^0)1864.5MeV`$ and $`M=M(D^0)2006.7MeV`$. A generalization to the case where $`X(3872)`$ is just above the threshold can be done by analytical continuation. Also for definiteness it is assumed here that the mesons inside the $`X(3872)`$ are in the $`S`$ wave, which quite plausibly is the actual situation. This obviously corresponds to $`J^{PC}(X)`$ equal to either $`1^{++}`$, or $`1^+`$. If it further turns out that the quantum numbers of $`X(3872)`$ are different, the orbital motion of the mesons can readily be accounted for by a straightforward modification of the formulas presented below. Thus the wave function of the relative motion of the mesons is considered here as given by the standard $`S`$ wave expression

$$\psi (\stackrel{}{r})=\xi \sqrt{\frac{\kappa }{2\pi }}\frac{e^{\kappa r}}{r},$$
(1)
where $`\xi ^2`$ is the overall weight of the considered here molecular component in the $`X(3872)`$ resonance. For a purely molecular system $`\xi ^2=1`$, while realistically one would expect $`\xi ^2<1`$ thus allowing for some admixture in the wave function of $`X(3872)`$ of other states (e.g. $`c\overline{c}`$, $`D^+D^{}`$, etc.).

The amplitude for the decay $`D^0D^0\pi ^0`$ can be written as

$$A_{D^{}D\pi }=g(\stackrel{}{ϵ}\stackrel{}{p}),$$
(2)
where $`\stackrel{}{ϵ}`$ is the polarization amplitude of the $`D^{}`$ and $`\stackrel{}{p}`$ is the momentum of the pion. The coupling constant $`g`$ is related to the width $`\mathrm{\Gamma }_\pi \mathrm{\Gamma }(D^0D^0\pi ^0)`$ as111The nonrelativistic normalization is used here for the wave functions of the $`D`$ mesons, but not for the pion. $`\mathrm{\Gamma }_\pi =|g^2|p_0^3/6\pi `$. The rate $`\mathrm{\Gamma }_\pi `$ can be estimated from the isotopic symmetry and the known total width of $`D^+`$ ($`96\pm 22KeV`$) and the branching ratio $`B(D^+D^+\pi ^0)=(30.7\pm 0.5)\%`$, and also taking into account the slight difference in the kinematics: $`\mathrm{\Gamma }_\pi =43\pm 10KeV`$. In terms of the coupling $`g`$ this leads to a quite reasonable estimate $`|g^1|=315\pm 36MeV`$.

For a system of a vector and a pseudoscalar mesons, with a definite $`C`$ parity $`\eta `$ the amplitude of decay into $`D^0\overline{D}^0\pi ^0`$ is contributed by both the decay $`D^0D^0\pi ^0`$ and its charge-conjugate $`\overline{D}^0\overline{D}^0\pi ^0`$. Taking into account that $`C(\pi ^0)=+1`$, and performing the standard transition to the center-of-mass coordinate $`\stackrel{}{R}`$ and the relative coordinate $`\stackrel{}{r}`$ the amplitude of the decay $`X(3872)D^0\overline{D}^0\pi ^0`$ can be written as

$`D^0(\stackrel{}{q}_1)\overline{D}^0(\stackrel{}{q}_2)\pi ^0(\stackrel{}{p})|H_{D^{}D\pi }|X(\stackrel{}{ϵ},\stackrel{}{P}=0)=`$
$`(2\pi )^3\delta ^{(3)}(\stackrel{}{q}_1+\stackrel{}{q}_2+\stackrel{}{p})g(\stackrel{}{ϵ}\stackrel{}{p})\left[\varphi (\stackrel{}{q}_2)+\eta \varphi (\stackrel{}{q}_1)\right],`$ (3)
where $`\stackrel{}{q}_1`$ ($`\stackrel{}{q}_2`$) is the momentum of the final $`D`$ ($`\overline{D}`$) meson, $`\stackrel{}{p}`$ is the pion momentum, and $`\stackrel{}{P}`$ is the momentum of the initial $`X(3872)`$ resonance, which is set to zero, corresponding to consideration in the rest frame of the $`X(3872)`$. (In eq.(3) a use is made of the momentum conservation relation in this specific frame: $`\stackrel{}{q}_1+\stackrel{}{q}_2+\stackrel{}{p}=0`$, which somewhat simplifies the formula and the subsequent discussion.) Finally, $`\varphi (\stackrel{}{q})`$ is the wave function of the relative motion in the momentum representation:

$$\varphi (\stackrel{}{q})=\psi ^{}(\stackrel{}{r})e^{i\stackrel{}{q}\stackrel{}{r}}d^3r.$$
(4)
The ‘free’ wave function in eq.(1) in the momentum space reads as

$$\varphi (\stackrel{}{q})=\xi \frac{\sqrt{8\pi \kappa }}{q^2+\kappa ^2}.$$
(5)
It should be noted, that in the expression in eq.(3) it is assumed that the final $`D`$ and $`\overline{D}`$ mesons move as free particles, i.e. that the wave function of each is a plane wave $`\mathrm{exp}(i\stackrel{}{q}\stackrel{}{r})`$. Such assumption looks quite reasonable, since the final $`D`$ mesons are produced at large distances of order $`\kappa ^1`$ from each other, i.e. beyond the range of strong interaction. This behavior would be invalid if there were a resonance or a bound state of the pseudoscalar $`D`$ mesons very close to their threshold, similar to the $`X(3872)`$ state at the threshold of $`D^0\overline{D}^0`$. Existence of such resonance would certainly be a new phenomenon by itself, and would require a separate consideration. Here it is assumed that no singularity exists in the spectrum of $`D\overline{D}`$ pairs within at least few MeV near their threshold.

Using eq.(3) the expression for the decay rate can be written in terms of $`\varphi (\stackrel{}{q})`$ in the textbook form:

$`d\mathrm{\Gamma }(XD^0\overline{D}^0\pi ^0)=`$
$`|g^2|{\displaystyle \frac{p^2}{3(2\pi )^5}}\left|\varphi (\stackrel{}{q}_2)+\eta \varphi (\stackrel{}{q}_1)\right|^2\delta \left(\mathrm{\Delta }wE_\pi {\displaystyle \frac{q_1^2}{2m}}{\displaystyle \frac{q_2^2}{2m}}\right)\delta ^{(3)}\left(\stackrel{}{q}_1+\stackrel{}{q}_2+\stackrel{}{p}\right)d^3q_1d^3q_2{\displaystyle \frac{d^3p}{2E_\pi }}`$
$`=|g^2|{\displaystyle \frac{p^2}{96\pi ^3}}\left|\varphi (\stackrel{}{q}_2)+\eta \varphi (\stackrel{}{q}_1)\right|^2dq_1^2dq_2^2,`$ (6)
where $`\mathrm{\Delta }=Mm=142.12\pm 0.07MeV`$ is the difference between the masses of the vector and pseudoscalar neutral $`D`$ mesons, and $`E_\pi =\sqrt{p^2+m_\pi ^2}`$ is the energy of the pion. The intermediate expression with un-integrated delta-functions is convenient for discussing the limiting case of loose binding, $`\kappa 0`$, while the final one is the standard Dalitz type and thus is convenient for discussing the decay parameters in terms of the Dalitz plot. (Clearly, in the latter expression the value of $`p^2`$ is uniquely determined through the conservation laws by the values of $`q_1`$ and $`q_2`$.)

In the limit of no binding ($`\kappa 0`$) the momentum space wave function can be replaced as $`|\varphi (\stackrel{}{q})|^2\xi ^2(2\pi )^3\delta ^{(3)}(\stackrel{}{q})`$, and the intermediate expression splits into two noninterfering terms, corresponding to independent ‘free’ decays $`D^0D^0\pi ^0`$ $`(\stackrel{}{q}_2=0)`$, and $`\overline{D}^0\overline{D}^0\pi ^0`$ $`(\stackrel{}{q}_1=0)`$, thus recovering the naive expression for the total width $`\mathrm{\Gamma }=2\xi ^2\mathrm{\Gamma }_\pi `$ (and the trivial kinematics). However at a value of $`\kappa `$ comparable with $`p_0`$ the spread of the momentum space wave function and the interference effects are essential.

In order to present the results of calculation of from eq.(6), we write the total rate of the discussed decay in the form

$$\mathrm{\Gamma }(XD^0\overline{D}^0\pi ^0)=2\xi ^2\mathrm{\Gamma }_\pi \left[A(w)+\eta B(w)\right],$$
(7)
where $`A(w)`$ describes the incoherent contribution of the decays of individual $`D^0`$ and $`\overline{D}^0`$, and $`B(w)`$ describes the effect of the interference between these two processes. The result of a numerical calculation of the terms $`A`$ and $`B`$ with the wave function from eq.(5) is shown in Fig.1. It is seen from the plot, that the discussed effects reach quite sizeable magnitude starting already from small values of the binding energy $`w0.1MeV`$. In particular the interference between the two wave functions in eq.(6) significantly enhances the discussed decay if the $`C`$ parity of $`X(3872)`$ is positive ($`\eta =+1`$) and suppresses the rate in the case of negative $`C`$ parity ($`\eta =1`$).

The sign of the interference term is reversed in the radiative decay $`X(3872)D^0\overline{D}^0\gamma `$ due to the negative $`C`$ parity of the photon. The general expression for the decay rate, analogously to eq.(6), has the form

$`d\mathrm{\Gamma }(XD^0\overline{D}^0\gamma )=`$ (8)
$`{\displaystyle \frac{\mathrm{\Gamma }_\gamma }{k_0^3}}{\displaystyle \frac{k^2}{(2\pi )^4}}\left|\varphi (\stackrel{}{q}_2)\eta \varphi (\stackrel{}{q}_1)\right|^2\delta \left(\mathrm{\Delta }wk{\displaystyle \frac{q_1^2}{2m}}{\displaystyle \frac{q_2^2}{2m}}\right)\delta ^{(3)}\left(\stackrel{}{q}_1+\stackrel{}{q}_2+\stackrel{}{k}\right)d^3q_1d^3q_2{\displaystyle \frac{d^3k}{2k}},`$
where $`\stackrel{}{k}`$ is the momentum of the photon, $`\mathrm{\Gamma }_\gamma `$ is the width of the ‘free’ decay $`D^0D^0\gamma `$ (from the available data one can estimate $`\mathrm{\Gamma }_\gamma 26\pm 7KeV`$) , and $`k_0137MeV`$ is the photon energy in the ‘free’ decay. Since the binding energy $`w`$ is in any case very small in comparison with $`\mathrm{\Delta }`$, one can neglect the small shift in the energy $`k`$ of the photon in the decay of $`X(3872)`$ in comparison with $`k_0`$. Furthermore, the effect of the recoil of the heavy mesons, when their momentum changes on the scale of both $`\kappa `$ and $`k_0`$, contributes very little to the energy balance, and one can perform the integration over one of the heavy meson momenta by neglecting the kinematical constraint on it. Also making use of the normalization condition: $`|\varphi (\stackrel{}{q})|^2d^3q/(2\pi )^3=\xi ^2`$, one readily arrives at the following expression for the total rate

$$\mathrm{\Gamma }(XD^0\overline{D}^0\gamma )=2\xi ^2\mathrm{\Gamma }_\gamma \left[1\frac{\eta }{\xi ^2}\varphi (\stackrel{}{k}+\stackrel{}{q})\varphi (\stackrel{}{q})\frac{d^3q}{(2\pi )^3}\right].$$
(9)
Using the expression (5) for the momentum space wave function, one finally finds

$$\mathrm{\Gamma }(XD^0\overline{D}^0\gamma )=2\xi ^2\mathrm{\Gamma }_\gamma \left(1\eta \frac{2\kappa }{k_0}\mathrm{arctan}\frac{k_0}{2\kappa }\right).$$
(10)
Clearly, the interference term described by this formula is quite substantial even at very moderate values of $`\kappa /k_0`$: e.g. it amounts to $`0.32`$ already at $`w=0.1MeV`$, and to $`0.71`$ at $`w=0.5MeV`$.

One might argue that the integral for the interference term in eq.(9) is mainly contributed by the behavior of the wave function at momenta of order $`qk_0/270MeV`$, i.e. larger than $`\kappa `$. However the corresponding distances $`r2/k_0`$ are still beyond the range of strong forces, and the ‘free’ approximation (1) for the wave function should still be applicable.

As is already discussed, the free motion wave function (1) is justified only at distances beyond the range of strong interactions, and thus it fails to properly describe the dynamics at shorter distances, $`r\stackrel{<}{}m_\pi ^1`$. At those distances, i.e. in the ‘core’ of the system, the mesons strongly overlap, and the whole ‘molecular’ picture of individual heavy mesons is likely to be inapplicable. It is not known at present, how significant the non-molecular core part of the wave function is, and in particular what is its contribution to the amplitudes of the discussed decays. It is clear however that the possible core contribution to these decays should lead to significantly larger than $`\kappa `$ values of the momentum transfer to the final heavy mesons in the decays. Thus this contribution can be revealed by studying the momentum distribution of the $`D`$ and $`\overline{D}`$ mesons produced in the decays. The core contribution should rather uniformly populate the Dalitz plot, including the events, where both heavy mesons recoil with a momentum significantly larger than $`\kappa `$, up to the kinematical limits of the Dalitz plot. On the contrary, the discussed here ‘molecular’ contribution mainly populates the regions, where one of the heavy mesons (the spectator) has a recoil momentum of order $`\kappa `$. In other words, a study of the Dalitz plot of the discussed decays would allow to literally scan the internal structure of the $`X(3872)`$ resonance and, possibly, to see both the molecular and core components of its internal dynamics.

When this work was finished, there appeared the paper , where possible properties of the $`X(3872)`$ resonance are discussed in connection with a further study of the decay $`X(3872)\pi ^+\pi ^{}J/\psi `$, including the possibility of this resonance being dominantly a molecular type state.

This work is supported in part by the DOE grant DE-FG02-94ER40823.


text:
# Reply to Comment by Holas and March

## Abstract

The accompanying Comment by A. Holas and N. H. March \[Phys. Rev. A 66, 066501 (2002)\] is concerned with the issue of whether or not kinetic energy can be represented by an effective local potential, as required for an exact Thomas-Fermi theory equivalent to Kohn-Sham density-functional theory. They dispute \[R.K. Nesbet, Phys. Rev. A 65, 010502(R) (2001)\], which concludes that for more than two electrons the use by Kohn and Sham of the Schrödinger kinetic energy operator is variationally correct, while the equivalent local potential required for a valid Thomas-Fermi theory, a Fréchet functional derivative of the Kohn-Sham ground-state kinetic energy functional, does not exist. The argument of Holas and March is clearly invalid for the simple example of the lowest triplet state of a two-electron atom with noninteracting electrons. Why this fails, as do earlier arguments in the literature, has been explained in recent publications, summarized here.

For Phys.Rev.A

The principal issue in dispute is the question whether an exact ab initio Thomas-Fermi theory (TFT) exists for ground states, equivalent to Kohn-Sham density-functional theory (DFT). This depends on the definition of a ground-state kinetic energy functional of the electron density and on the definition and computability of its density-functional derivative. Holas and March claim that a local (Fréchet) functional derivative of the Kohn-Sham ground-state kinetic energy functional exists, as a rigorous consequence of variational theory. This cannot be true, because it would imply the equivalence of ground-state TFT and DFT, which result in clearly inconsistent variational equations for systems with more than two electrons.

The conclusions of the cited paper are misstated by Holas and March. In contrast to their allusion to ”… Nesbet’s worrisome claims…”, which they hold to be contrary to the accepted opinion that ”…DFT is fundamentally correct and internally consistent…”, the analysis summarized in concludes that Kohn-Sham theory correctly uses the kinetic energy operator $`\widehat{t}=\frac{1}{2}^2`$ of Schrödinger, and is variationally correct in the local-density approximation(LDA). However, there is no formal proof that a local (Fréchet) functional derivative exists in general for the exchange-correlation density functional, nor for the Kohn-Sham kinetic energy functional. In fact, the latter Fréchet derivative cannot exist in a valid quantum theory for more than two electrons. This precludes an exact TFT for ground states. Because Holas and March cite standard arguments which lead to similar inconsistencies, it is important to trace the point of failure of these arguments. This will be done here.

The fundamental incompatibility of Thomas-Fermi theory (TFT) and Kohn-Sham theory (DFT) for more than two electrons has not been widely recognized. If the argument of Holas and March and earlier conclusions in accepted literature were sound, TFT would be correct. If the two theories are incompatible, then DFT must fail, in sharp contrast to the history of applications of these theories. To illustrate this incompatibility, consider the lowest $`{}_{}{}^{3}S`$ state of an atom with two noninteracting electrons. Kohn-Sham theory solves the pair of Schrödinger equations

$`\widehat{t}\varphi _{1s}`$ $`=`$ $`\{ϵ_{1s}v(𝐫)\}\varphi _{1s}`$ (1)
$`\widehat{t}\varphi _{2s}`$ $`=`$ $`\{ϵ_{2s}v(𝐫)\}\varphi _{2s}.`$ (2)
The orbital wave functions are orthogonal because the energy eigenvalues are unequal. They are independently normalized to unity and are equally occupied. An equivalent TFT would use a single Lagrange multiplier $`\mu `$ for the global normalization constraint $`\rho d^3𝐫=2`$. If a local density functional derivative of the kinetic energy functional $`T`$ exists in the form $`\frac{\delta T}{\delta \rho (𝐫)}=v_T(𝐫)`$, this implies the Thomas-Fermi equation

$`v_T(𝐫)=\mu v(𝐫),`$ (3)
Eqs.(1) cannot be deduced from Eq.(3), because two independent Lagrange multipliers cannot be derived from one. Unconstrained by the exclusion principle, this Thomas-Fermi equation has a ground-state solution in which the partial density $`\rho _{1s}`$ is normalized to $`2`$, while $`\rho _{2s}`$ is normalized to zero. The total energy, $`2ϵ_{1s}`$, is below the correct ground state. The theory fails because a single global Lagrange multiplier $`\mu `$ does not suffice to normalize $`\rho _{1s}`$ and $`\rho _{2s}`$ separately. It cannot replace the set of independent Lagrange multipliers $`ϵ_i`$ required for Fermi-Dirac electrons. Any theory that produces a Fréchet derivative of a kinetic energy functional implies incorrect physics unless all $`ϵ_i`$ are equal.

Holas and March present an argument which, if correct, would support the conclusion that solution of a Thomas-Fermi equation and of Kohn-Sham equations for the same variational model must lead to the same results. This is obviously false for the simple model cited above. Eqs.(9) of Holas and March give the functional differential $`\delta T`$ of the defining Schrödinger orbital functional $`T=_in_i(i|\widehat{t}|i)`$. Because $`\rho =_in_i\rho _i=_in_i\varphi _i^{}\varphi _i`$ in DFT, a sum of orbital densities,

$`\delta T={\displaystyle \underset{i}{}}n_i{\displaystyle d^3𝐫\{ϵ_iv(𝐫)\}\delta \rho _i(𝐫)}`$
for variations about solutions of the noninteracting Schrödinger equations. This is valid for all density variations induced by orbital variations, whether or not the orbitals are normalized. These equations demonstrate that partial variations $`\delta _iT`$ of the orbital functional $`T`$ about stationary states are unique functionals of the partial density variations $`\delta \rho _i`$. This implies that the Kohn-Sham ground-state functional $`T_s[\rho ]`$ can be extended to include such infinitesimal variations and defines a density functional derivative for each orbital subshell,

$`{\displaystyle \frac{\delta T}{n_i\delta \rho _i(𝐫)}}=ϵ_iv(𝐫).`$
This is a Gâteaux functional derivative, the generalization to functional analysis of a partial derivative. A Fréchet derivative, equivalent to a local potential function $`v_T`$, exists only if all $`ϵ_i`$ are equal.

The Kohn-Sham density functional $`T_s`$ is obtained by evaluating $`T`$ for ground-state orbital functions, restricting functional $`T_s`$ to normalized ground states of otherwise arbitrary external local potential functions. The fallacy in the argument of Holas and March is that they cannot deduce the functional derivative from this functional, limited to normalized orbitals and densities. They modify Eqs.(9) by replacing the parameters $`ϵ_i`$, implied by the Schrödinger equation, by the single parameter $`\mu `$, appropriate to TFT. This leads to their Eq.(11), which is not consistent with Eqs.(9) unless all integrals $`\delta \rho _i`$ vanish, as they do if all $`\rho _i`$ are separately normalized. Since this requires independent Lagrange multipliers $`ϵ_i`$, replacing them by the single parameter $`\mu `$ is not justified unless all $`ϵ_i`$ are equal. For fixed orbital normalization, all integrals of constants drop out, so that Eqs.(9) and (11) cannot be distinguished. No conclusion can be drawn about functional derivatives unless the definition of $`T_s`$ is extended to density variations driven by orbital variations that are unconstrained in the orbital Hilbert space.

Lagrange multiplier formalism requires the relevant functional to be defined for variations unconstrained by normalization. Otherwise Euler-Lagrange variational equations cannot be derived. This motivates the extension of $`T_s`$ as defined by Kohn and Sham to infinitesimal function-neighborhoods of ground-state densities $`\rho `$, generated by infinitesimal variations of the orbital functions $`\varphi _i`$. For noninteracting electrons, Fermi-Dirac statistics requires separate normalization of each electronic subshell density, which implies independent Lagrange multipliers $`ϵ_i`$ indexed by orbital subshells. Unless all these orbital energies are equal, they cannot be replaced by a single parameter $`\mu `$. TFT uses such a global parameter to normalize the total density, with no reference to shell structure. This is the reason for the historic failure of TFT to describe electronic shell structure.

For stationary states, the Gâteaux derivative implied by Eqs.(9) is operationally equivalent to the linear operator $`\widehat{t}`$, because $`(ϵ_iv)\varphi _i=\widehat{t}\varphi _i`$. It can be expressed as a local mean orbital kinetic energy,

$`{\displaystyle \frac{\delta T}{n_i\delta \rho _i(𝐫)}}={\displaystyle \frac{\varphi _i^{}(𝐫)\widehat{t}\varphi _i(𝐫)}{\rho _i(𝐫)}}.`$
For independently normalized partial densities $`\rho _i`$, this determines modified Thomas-Fermi equations equivalent to the usual Kohn-Sham or Schrödinger equations for noninteracting electrons. This restores Fermi-Dirac statistics and orbital shell structure to Thomas-Fermi theory.

Holas and March cite the work of Englisch and Englisch  as supporting their argument. This is incorrect, because the rigorous discussion of cannot distinguish between Fréchet and Gâteaux functional derivatives. Only normalized density functions are considered, and constants in the Euler-Lagrange equations are not determined. Englisch and Englisch prove the existence in general of a Gâteaux derivative. They do not consider the subshell structure of the DFT density function, but arbitrarily insert a non-indexed single parameter $`\lambda `$ into their Eq.(4.1), which if correct would imply an exact TFT. As shown above for the simple example of the lowest $`1s2s^3S`$ state of an atom with two noninteracting electrons, this result is physically incorrect. Construction of a Gâteaux derivative consistent with the operator $`\widehat{t}`$ in noninteracting Schrödinger equations and in Kohn-Sham equations uses only the mathematics of variational theory in the orbital Hilbert space, following a long tradition of textbook derivations.


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# Cabibbo-Suppressed Decays of 𝐷⁺→{𝜋⁺𝜋⁰,𝐾⁺𝐾̄⁰,𝐾⁺𝜋⁰}

CLEO Collaboration

## Abstract

Using a 13.7 fb-1 data sample collected with the CLEO II and II.V detectors, we report new branching fraction measurements for two Cabibbo-suppressed decay modes of the $`D^+`$ meson: $`(D^+\pi ^+\pi ^0)=(1.31\pm 0.17\pm 0.09\pm 0.09)\times 10^3`$ and $`(D^+K^+\overline{K}^0)=(5.24\pm 0.43\pm 0.20\pm 0.34)\times 10^3`$ which are significant improvements over past measurements. The errors reflect statistical and systematical uncertainties as well as the uncertainty in the absolute $`D^+`$ branching fraction scale. We also set the first 90% confidence level upper limit on the branching fraction of the doubly Cabibbo-suppressed decay mode $`(D^+K^+\pi ^0)<4.2\times 10^4`$.

preprint: CLNS 03-1832preprint: CLEO 03-10

To lowest order, weak decays of mesons may be described by the six quark-diagrams shown in Fig. 1: external W-emission, internal W-emission, W-exchange, W-annihilation, horizontal W-loop, and vertical W-loop quarkdiagrams . When using these diagrams to describe processes, dynamical assumptions are often made regarding the relative size of their amplitudes as well as the nature of interference terms between diagrams. Measurements of hadronic decays of $`D^+`$ mesons give insights into these assumptions as well as new information on the violation of $`SU(3)`$ flavor symmetry ($`SU(3)_F`$) violation, isospin symmetry, and doubly Cabibbo-suppressed decays.

$`SU(3)_F`$ symmetry breaking is of current interest because of $`D^0\overline{D}^0`$ mixing studies; it has been shown that the mass and width differences ($`x,y`$) of the CP-eigenstates of neutral $`D`$ mesons can be generated by the second order $`SU(3)_F`$ symmetry breaking Falk:2001 . Understanding the size of these effects may be important to unravel any non-Standard Model contributions to $`D^0\overline{D}^0`$ mixing. Such understanding is only possible if $`SU(3)_F`$ violating effects are well-determined. We report new measurements of the decay modes $`D^+\pi ^+\pi ^0`$ and $`D^+K_S^0K^+`$, which are useful for the estimation of $`SU(3)_F`$ violating effects in the $`D`$ meson system.

Predictions based on isospin symmetry are generally considered to be more reliable than $`SU(3)_F`$ predictions because of the near degeneracy in mass of the u and d quarks. Using measurements from this analysis as well as data from the Particle Date Group (PDG) pdg , we determine the isospin amplitudes and phases for the $`D\pi \pi `$ system.

Doubly Cabibbo-suppressed decays (DCSD) of charm mesons involve $`cd`$ and $`su`$ quark transitions. Currently, there are only four measured DCSD decay modes pdg . Measurements of such modes will lead to improved understanding of $`SU(3)_F`$ and other Standard Model predictions. Such modes are also important for neutral $`D`$-mixing measurements, where a significant background is from DCSD decays. In this paper we report the first upper limit on the branching fraction of the DCSD decay $`D^+K^+\pi ^0`$.

This analysis uses data collected with two configurations of the CLEO detector at the Cornell Electron Storage Ring (CESR): CLEO II cleo\_kubota  and CLEO II.V cleo\_hill . The total integrated luminosity of the data sample is 13.7 fb-1. The CLEO detector is a general purpose spectrometer with excellent charged particle and electromagnetic shower energy detection. In CLEO II the momenta of charged particles are measured with three concentric drift chambers between 5 and 90 cm from the $`e^+e^{}`$ interaction point. In the CLEO II.V configuration the innermost drift chamber was replaced by a 3 layer silicon vertex detector. Charged particles are identified by means of specific ionization measurements ($`dE/dx`$) in the main drift chamber. The tracking system is surrounded by a scintillation time-of-flight system and a CsI(Tl) electromagnetic calorimeter. These detectors are located inside a 1.5 T superconducting solenoid, surrounded by an iron return yoke instrumented with proportional tube chambers for muon identification.

Charged pion and kaon candidates were required to pass minimum track-quality criteria. Kaon (pion) candidates had to have a specific ionization within two (three) standard deviations ($`\sigma `$) of that expected for a true kaon (pion). We combined pairs of electromagnetic showers in the calorimeter to create $`\pi ^0`$ candidates. Candidates with a reconstructed mass within 2.5 $`\sigma `$ of the nominal $`\pi ^0`$ mass were kept for further studies. We obtain $`K_S^0`$ candidates by reconstructing the decay mode $`K_S^0\pi ^+\pi ^{}`$. We required daughter tracks to have an impact parameter in the plane transverse to the beam greater than three times the measurement uncertainty and that the probability of the $`\chi ^2`$ returned from the vertex fit for pairs of daughter tracks was required to be greater than 0.001. $`K_S^0`$ candidates also had to have a reconstructed mass within 3.0 $`\sigma `$ of the nominal $`K_S^0`$ mass.

In order to reduce backgrounds, we required that $`D^+`$ candidates come from the decay $`D^+D^+\pi ^0`$, with the mass difference ($`\mathrm{\Delta }M`$) of the reconstructed $`D^+`$ and $`D^+`$ to be within 2.5 $`\sigma `$ of the known value pdg . We required all $`D^+`$ candidates to have a normalized momentum ($`x_D^{}=|p_D^{}|/\sqrt{(s/2)^2m_D^{}^2}`$) greater than 0.6 and all $`D^+`$ candidates to have a $`\mathrm{cos}\theta _h`$ value between $`\pm 0.8`$, where $`\theta _h`$ is the angle between the charged daughter track in the rest frame of the $`D^+`$ and the reconstructed $`D^+`$ momentum vector in the rest frame of the $`D^+`$ meson. To insure that we obtained only one $`D^+`$ candidate per event, we selected candidates with the lowest value for

$$\chi ^2=\frac{(\mathrm{\Delta }M\mathrm{\Delta }M_{PDG})^2}{\sigma _{\mathrm{\Delta }M}^{}{}_{}{}^{2}}+\underset{i}{}\frac{(m_{\pi ^0}m_{\gamma \gamma }^{}{}_{}{}^{i})^2}{\sigma _{\pi ^0}^{}{}_{}{}^{2}},$$

where $`i`$ indexes the $`\pi ^0`$ candidates in this decay. Given the large uncertainties in absolute $`D^+`$ branching fractions we present our results as ratios of the branching fraction of the decay mode under study to that of a normalization mode: $`D^+K^{}\pi ^+\pi ^+`$ for $`D^+\pi ^+\pi ^0,K^+\pi ^0`$ and $`D^+K_S^0\pi ^+`$ for $`D^+K_S^0K^+`$.

To extract the yield for each mode, we performed an unbinned maximum likelihood fit for two components (signal and background) using the following observables: $`m_D`$, the mass of the reconstructed $`D^+`$ meson, the normalized momentum of the $`D^+`$ meson, $`x_D^{}`$, and $`\mathrm{cos}\theta _h`$. Using a GEANT-based simulation geant  of the CLEO detector as well as sideband data we determined probability density functions (PDF) for each observable describing the shape of the data for signal and background events for each decay mode. The probability that a candidate is consistent with signal or background is given by the product of these PDFs. The likelihood is given as the product of these probabilities over all candidates; maximization of the log of the likelihood gives us the signal and background yields. Projections of the likelihood fit to the $`D^+`$ mass for our three decay modes are shown in Fig. 2. Using simulated signal and background events, we measure the efficiency of our analysis method for each mode, enabling us to determine the total number of signal events in our data sample for each decay mode. Table 1 lists raw yields and efficiencies for all decay modes.

We considered systematic uncertainties from experimental resolution, efficiency determination, and PDF parameterization. The first two contributions are small and the systematic errors are dominated by uncertainties in the PDF parameterization. We studied this systematic effect for each mode by simultaneously modifying every PDF parameter within its uncertainty. We extracted the yield from the data after each modification to produce a distribution of yields. We defined the systematic uncertainty due to PDF parameterization as the 68% limits for these distributions.

Combining the systematic error study with the yields and efficiencies given in Table 1 we obtain the following results:

$`{\displaystyle \frac{(D^+\pi ^+\pi ^0)}{(D^+K^{}\pi ^+\pi ^+)}}`$ $`=`$ $`0.0144\pm 0.0019\pm 0.0010`$
$`{\displaystyle \frac{(D^+K^+K_S^0)}{(D^+\pi ^+K_S^0)}}`$ $`=`$ $`0.1892\pm 0.0155\pm 0.0073`$
$`{\displaystyle \frac{(D^+K^+\pi ^0)}{(D^+K^{}\pi ^+\pi ^+)}}`$ $`=`$ $`0.0029\pm 0.0018\pm 0.0009`$
where the first error is statistical and the second error is systematic. The results supersede previous CLEO measurements Geiser:1993pt ; Kim:1997km .

In order to determine the absolute branching fractions, we combine our results with the PDG values pdg  of $`(D^+K^{}\pi ^+\pi ^+)=(9.1\pm 0.6)\%`$ and $`(D^+\pi ^+\overline{K}^0)=(2.77\pm 0.18)\%`$ and find

$`(D^+\pi ^+\pi ^0)`$ $`=`$ $`(1.31\pm 0.17\pm 0.09\pm 0.09)\times 10^3`$
$`(D^+K^+\overline{K}^0)`$ $`=`$ $`(5.24\pm 0.43\pm 0.20\pm 0.34)\times 10^3`$
$`(D^+K^+\pi ^0)`$ $`=`$ $`(2.64\pm 1.64\pm 0.82\pm 0.17)\times 10^4`$
where the third listed uncertainty comes from the error of branching fractions of the normalization modes.

With no significant signal being observed for the doubly Cabibbo-suppressed decay $`D^+K^+\pi ^0`$ we determined the 90% confidence level upper limit for this branching fraction. Our method for obtaining the upper limit involved creating 1000 new data sets with the same number of signal and background events as our data sample. In order to include systematic uncertainties in our upper limit, we also modified the PDF parameters in the manner described for our branching fraction calculation. Using this method, our upper limit is

$$(D^+K^+\pi ^0)<4.2\times 10^4\mathrm{at}\mathrm{\hspace{0.33em}90}\%\mathrm{C}.\mathrm{L}.$$

In the limit of $`SU(3)_F`$, the following ratio is expected to be unity chau

$$R_1=2\times \left|\frac{V_{cs}}{V_{cd}}\right|^2\frac{\mathrm{\Gamma }(D^+\pi ^+\pi ^0)}{\mathrm{\Gamma }(D^+\overline{K}^0\pi ^+)}$$

where the $`V_{cs}`$ and $`V_{cd}`$ arise because of the different quark transitions in the two decays and the factor of 2 arises because of the $`\sqrt{1/2}`$ term in the normalization of the $`\pi ^0`$ wavefunction. Using $`|V_{cs}|/|V_{cd}|=4.45\pm 0.32`$ pdg , the yields and efficiencies (Table 1) obtained from our analysis and combining statistical and systematical uncertainties in quadrature, we find

$$R_1=1.84\pm 0.38$$

slightly inconsistent with theoretical expectations that $`SU(3)_F`$ symmetry breaking effects are about 30%.

It is believed that in the $`D`$ meson system the interference between external and internal W-emission decay amplitudes (Figure 1) is destructive. In order to test this assumption we calculate the ratio

$$R_2=\frac{1}{2}\times \frac{\mathrm{\Gamma }(D^+K^+\overline{K}^0)}{\mathrm{\Gamma }(D^+\pi ^+\pi ^0)}=\frac{\mathrm{\Gamma }(D^+K^+K_S^0)}{\mathrm{\Gamma }(D^+\pi ^+\pi ^0)}.$$

which in case of destructive interference should be greater than 1. Besides a small contribution from the W-annihilation diagram chau  the decay in the numerator, $`D^+K^+K_S^0`$, can be described using an external W-emission diagram. Whereas both the external and the internal W-emission amplitudes contribute to the decay in the denominator, $`D^+\pi ^+\pi ^0`$. Experimentally, we find using our yields and efficiencies from Table 1

$$R_2=2.03\pm 0.32$$

indicating that the interference between external and internal W-emission is indeed destructive.

Final state interactions (FSI) are significant in charm decays. Using our measurement for $`D^+\pi ^+\pi ^0`$ and the PDG values for $`D^0\pi ^+\pi ^{},\pi ^0\pi ^0`$ pdg  we can gain some insights on these effects by determining isospin amplitudes and phases for the $`D\pi \pi `$ system. The $`\pi \pi `$ final state may have an isospin value of 0 or 2. Writing the amplitudes for the I = 0 state as $`A_0`$ and the I = 2 state as $`A_2`$, we obtain the following relation:

$$\left|\frac{A_2}{A_0}\right|^2=\frac{\mathrm{\Gamma }^{+0}}{\frac{3}{2}(\mathrm{\Gamma }^++\mathrm{\Gamma }^{00})\mathrm{\Gamma }^{+0}}$$

where $`\mathrm{\Gamma }^{ab}=\mathrm{\Gamma }(D^+\pi ^a\pi ^b)`$ and $`a,b`$ represent the charges of the pions. Since isospin amplitudes are complex, measuring the phase between them is necessary to obtain full information about the amplitudes. The phase is written as

$$\mathrm{cos}\delta =\frac{3\mathrm{\Gamma }^+6\mathrm{\Gamma }^{00}+2\mathrm{\Gamma }^{+0}}{4\sqrt{2\mathrm{\Gamma }^{+0}}\sqrt{\frac{3}{2}(\mathrm{\Gamma }^++\mathrm{\Gamma }^{00})\mathrm{\Gamma }^{+0}}}.$$

We find $`|A_2/A_0|=0.421\pm 0.044`$ and $`\mathrm{cos}\delta =0.042\pm 0.195`$. These results supersede a previous CLEO measurement Geiser:1993pt . The large relative phase between the isospin amplitudes indicate that there are significant FSI effects in the $`D\pi \pi `$ system confirming our earlier results Geiser:1993pt . A similar observation has been made recently by the FOCUS collaboration focus .

In summary, we have obtained measurements for two singly Cabibbo-suppressed $`D^+`$ decay modes: $`(D^+\pi ^+\pi ^0)=(1.31\pm 0.17\pm 0.09\pm 0.09)\times 10^3`$ and $`(D^+K^+\overline{K}^0)=(5.24\pm 0.43\pm 0.20\pm 0.34)\times 10^3`$. We also present an upper limit on the DCSD mode $`(D^+K^+\pi ^0)<4.2\times 10^4`$ at the 90% C.L. Our experimental measurements confirm the destructive nature of the interference term between the external and internal W-emission diagrams and indicate significant $`SU(3)_F`$ symmetry breaking. An isospin analysis shows that FSI effects are important for hadronic decays of $`D`$ mesons.

We gratefully acknowledge the effort of the CESR staff in providing us with excellent luminosity and running conditions. This work was supported by the National Science Foundation, the U.S. Department of Energy, the Research Corporation, and the Texas Advanced Research Program.