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# 1 Introduction

## 1 Introduction

Maximally symmetric plane waves have emerged as an important background space-time of string theory . Just like Minkowski, anti de Sitter, and de Sitter spaces, maximally symmetric plane wave geometries are homogeneous. Although all curvature invariants vanish, they have causal structure different from that of flat space  and are not globally hyperbolic . The most intriguing aspect of certain maximally symmetric plane waves is the fact that they admit dual field theory description through the correspondence of .

Schwarzschild black holes provide important insights into the nature of gravity. While black objects in other maximally symmetric spaces are well known, analogous solutions in plane wave geometries have yet to be constructed. Nonetheless, it was shown in  that global null Killing isometry is consistent with the existence of an extremal event horizon. Indeed, extremal vacuum plane wave black hole solutions with regular horizon were constructed in . Various extremal and non-extremal deformations of the maximally plane wave geometry were also considered in . More recently, pure Schwarzschild black string deformation of the six dimensional plane wave geometry with regular event horizon was constructed in . Unfortunately, that Schwarzschild deformation has the effect of distorting the asymptotic geometry by a finite amount and can not be considered as a black string in an asymptotically plane wave geometry.

In this article, we present a systematic solution generating technique which can be used to construct a general class of asymptotically plane wave solutions. Our method is based on the observation of  that certain class of plane wave geometries can be generated by applying a sequence of manipulations, which we will call the null Melvin twist, to Minkowski space. By applying the same sequence of manipulations starting from a black string solution, we are able to generate a large class of black string deformations of plane wave geometries with a regular horizon. These solutions are characterized by the mass density of the black string and the scale of the plane wave geometry in the rest frame of the black string. For dimensions greater than six, the deformation due to the presence of the black string decays at large distances in the directions transverse to the string. Hence in these cases, our solutions describe geometries with (radially) plane wave asymptotics. One can also construct black hole solutions in asymptotically Gödel universes  by further dualizing these solutions .

Since the asymptotically plane wave black string solutions we find in this paper have a regular horizon, it is straightforward to compute its area. We find that this area is identical to the area of the black string before the null Melvin twist. We will provide a proof that the null Melvin twist is a procedure which keeps the area of the horizon invariant.

The null Melvin twist can be used to generate a plane wave background with the same metric as the Penrose limit of $`AdS_5\times 𝐒^5`$ in type IIB supergravity which was identified in  as admitting a dual field theory description. Unfortunately, these two backgrounds differ from each other in their matter field content. As such, this solution generated using a null Melvin twist does not yet have an obvious dual field theory interpretation. Nonetheless, the null Melvin twist yields an explicit black string solution which should provide useful hints for finding the black string deformation of the plane wave of .

The organization of the paper is as follows. In section 2, we construct the black string solution in ten dimensional asymptotically plane wave background and describe some of its properties. In section 3, we describe various generalizations including adding charges and angular momenta. In section 4, we describe the analogous construction for plane wave black strings in other dimensions. Concluding remarks are presented in section 5.

## 2 Asymptotically plane wave black string in 10 dimensions

In this section, we describe the black string in an asymptotically 10 dimensional plane wave geometry. We will denote the maximally symmetric plane wave geometry in $`d`$ dimensions by $`𝒫_d`$. The metric of $`𝒫_{10}`$ is

$`ds^2`$ $`=`$ $`dt^2+dy^2\beta ^2{\displaystyle \underset{i=1}{\overset{8}{}}}x_i^2(dt+dy)^2+{\displaystyle \underset{i=1}{\overset{8}{}}}dx_idx^i.`$ (2.1)
If this metric is supported by a self dual 5-form field strength as in , this background is a maximally supersymmetric solution of type IIB supergravity with isometry group $`SO(4)\times SO(4)`$. In fact, there exists a one-parameter family of metrics  with the same spacetime geometry, but with the metric supported by a combination of the RR 5-form and a RR 3-form of IIB supergravity. A generic member of this family preserves 28 supercharges and a $`U(2)\times U(2)`$ isometry group. Another special member of this one parameter family is a solution which is supported by the RR 3-form alone, with the isometry group enhanced to $`U(4)`$. Using S-duality, we then obtain a new $`𝒫_{10}`$ solution which is supported entirely by fields in the NS-NS sector.

The $`𝒫_{10}`$ solution with NS-NS fields above is particularly well suited as a background for introducing a black string for two reasons. First, the action of the isometry group $`U(4)`$ is transitive on the transverse seven-sphere (the orbits are $`U(4)/U(3)`$), which means that we can expect to modify the metric with functions of the transverse distance only and thus can use brute force to find the black string solution. Second, and more importantly, we can find the black string by using the fact that Minkowski space is related this $`𝒫_{10}`$ by a null Melvin twist.

### 2.1 Null Melvin twist

In this subsection, we will describe the sequence of solution generating manipulations which we call the null Melvin twist. We start by constructing a neutral black string in $`𝒫_{10}`$ as an example. As was shown in , these same manipulations applied to Minkowski space generate $`𝒫_{10}`$. As the construction involves only the NS-NS sector fields, they can be applied to any supergravity with an NS-NS sector. To be specific, let us describe the case where we start with a type IIB theory. To facilitate the duality transformations, we will write the metric in string frame.

1. Consider a Schwarzschild black hole solution in 8+1 dimensions  embedded into type IIB supergravity

$$ds_{str}^2=f(r)dt^2+dy^2+\frac{1}{f(r)}dr^2+r^2d\mathrm{\Omega }_7^2.$$
(2.2)
$$f(r)=1\frac{M}{r^6}.$$
(2.3)
which describes a black string with mass density $`M`$. This solution is translationally invariant along $`y`$.
2. Boost the geometry in the $`y`$ direction by an amount $`\gamma `$. This gives rise to a black string with net momentum $`P_y=M\mathrm{sinh}\gamma \mathrm{cosh}\gamma `$.
3. T-dualize along $`y`$. This gives a solution of IIA supergravity with fundamental string charge $`Q_{F1}=M\mathrm{sinh}\gamma \mathrm{cosh}\gamma `$. Translation along $`y`$ and $`SO(8)`$ rotations along the transverse $`𝐒^7`$ remain isometries of this geometry.
4. Twist the rotation of $`𝐒^7`$ along $`y`$. By twisting, we mean parameterizing the plane transverse to the string in cartesian coordinates $`x_i`$, and making the following change of coordinates

$`x_1+ix_2`$ $``$ $`e^{i\alpha y}(x_1+ix_2)`$ (2.4)
$`x_3+ix_4`$ $``$ $`e^{i\alpha y}(x_3+ix_4)`$ (2.5)
$`x_5+ix_6`$ $``$ $`e^{i\alpha y}(x_5+ix_6)`$ (2.6)
$`x_7+ix_8`$ $``$ $`e^{i\alpha y}(x_7+ix_8).`$ (2.7)
where the parameter $`\alpha `$ controls the amount of twisting. For the sake of simplicity, we twist in all four planes of rotation by the same amount. This has the effect of replacing the metric on the 7-sphere according to

$$d\mathrm{\Omega }_7^2d\mathrm{\Omega }_7^2+\alpha \sigma dy+\alpha ^2dy^2$$
(2.8)
where

$$\frac{r^2\sigma }{2}=x_1dx_2x_2dx_1+x_3dx_4x_4dx_3+x_5dx_6x_6dx_5+x_7dx_8x_8dx_7.$$
(2.9)
5. T-dualize along $`y`$. This geometry now corresponds to a black string in type IIB supergravity with momentum $`P_y=M\mathrm{sinh}\gamma \mathrm{cosh}\gamma `$ sitting at the origin of the Melvin universe , and has a $`U(4)`$ isometry group.
6. Boost the solution by $`\gamma `$ along $`y`$. The purpose of this boost is to cancel the net momentum due to the original boost performed at step 2.
7. Now, we perform a double scaling limit, wherein the boost $`\gamma `$ is scaled to infinity and the twist $`\alpha `$ to zero keeping

$$\beta =\frac{1}{2}\alpha e^\gamma =\text{fixed}.$$
(2.10)
The end result is the black string in an asymptotically $`𝒫_{10}`$ spacetime.

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{f(r)\left(1+\beta ^2r^2\right)}{k(r)}}dt^2{\displaystyle \frac{2\beta ^2r^2f(r)}{k(r)}}dtdy+\left(1{\displaystyle \frac{\beta ^2r^2}{k(r)}}\right)dy^2`$ (2.12)
$`+{\displaystyle \frac{dr^2}{f(r)}}+r^2d\mathrm{\Omega }_7^2{\displaystyle \frac{\beta ^2r^4(1f(r))}{4k(r)}}\sigma ^2`$
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{k(r)}}}`$ (2.13)
$`B`$ $`=`$ $`{\displaystyle \frac{\beta r^2}{2k(r)}}\left(f(r)dt+dy\right)\sigma `$ (2.14)
where

$$k(r)=1+\frac{\beta ^2M}{r^4}.$$
(2.15)

Steps 3 through 5 are the manipulations involved in generating an ordinary Melvin flux tube solution by twisting along a spatial isometry direction $`y`$ which was originally described in . Steps 2 and 6 boost the direction in the $`t`$-$`y`$ plane along which the Melvin twist is performed. The final step has the effect of scaling the isometry direction of the Melvin twist to be null. It is therefore natural to refer to this sequence of steps as the null Melvin twist.

### 2.2 Properties of the asymptotically $`𝒫_{10}`$ black string solution

The solution (2.14) is very simple. By inspection, if we set $`M`$ to zero the solution reduces to the $`𝒫_{10}`$ geometry described at the beginning of this section. On the other hand, setting $`\beta =0`$ will reduce the solution to the black string solution (2.2). There is a regular horizon at

$$r_H=M^{1/6}$$
(2.16)
which persists for finite values of $`\beta `$. One can therefore interpret (2.14) as the black string deformation of $`𝒫_{10}`$. Furthermore, since both $`f(r)`$ and $`k(r)`$ asymptote to 1 as $`r`$ is taken to be large, the effect of $`M`$ decays at large $`r`$. Unlike the six dimensional solution described in  which deformed the geometry by a finite amount at large $`r`$, (2.14) is a black string solution which genuinely asymptotes to $`𝒫_{10}`$.

Because both the dilaton and the metric asymptote to $`𝒫_{10}`$ in (2.14), one can unambiguously define the area of the horizon in Einstein frame with the same asymptotics. The area of the fixed ($`r`$,$`t`$)-surface in Einstein frame for (2.14) is

$$𝒜=L\sqrt{k(r)\beta ^2r^2}r^7\mathrm{\Omega }_7$$
(2.17)
where $`\mathrm{\Omega }_7=\pi ^4/6`$ is volume of a unit $`𝐒^7`$ and $`L`$ is the length of the translationally invariant $`y`$-direction. At the horizon, this evaluates to

$$𝒜_H=LM^{7/6}\mathrm{\Omega }_7.$$
(2.18)
It is tempting to interpret this area in Planck units

$$S=\frac{LM^{7/6}\mathrm{\Omega }_7}{4G_{10}}$$
(2.19)
as an entropy of some sort. A remarkable fact is that this quantity is independent of the parameter $`\beta `$.

It would also be interesting to compute the temperature associated to this black string. Ordinarily one computes the temperature of a black object in terms of the surface gravity

$$\kappa ^2=\frac{1}{2}\left(^a\xi ^b\right)\left(_a\xi _b\right),$$
(2.20)
where $`\xi ^a`$ is the null generator of the horizon. The temperature is then given in terms of the surface gravity as $`T_H=\kappa /2\pi `$.

For the solution (2.14), the null generator of the horizon is simply the Killing vector

$$\xi ^a=\left(\frac{}{t}\right)^a.$$
(2.21)
Special care is necessary with regards to the normalization of this Killing vector in the computation of the temperature. In asymptotically flat space, for example, it is natural to normalize the Killing vector so that it is of unit norm asymptotically. It is a priori not clear what constitutes a natural normalization of the Killing vector in an asymptotically plane wave geometry. Let us therefore use a normalization such that the Killing vector takes precisely the form (2.21) and interpret the temperature as being measured in units of inverse coordinate time $`t`$. With this caveat in mind, the temperature at the horizon of the solution (2.14) is found to be

$$T_H=\frac{3}{2\pi }M^{1/6}.$$
(2.22)
What is remarkable about these results is the fact that both the temperature and entropy are independent of the parameter $`\beta `$. We will in fact show in the appendix that the area of the horizon is invariant under a null Melvin twist for a general class of spacetimes. This would appear to indicate that the parameter $`M`$ has a natural interpretation as the mass density of the black string. This is a rather non-trivial statement since a proper notion of mass analogous to the ADM mass for an asymptotically plane wave geometry has not yet been defined.

The solution (2.14) is free of closed time-like curves so long as the $`y`$ coordinate is decompactified at the end of chain of dualities. If the $`y`$ coordinate is compact, closed time-like curves can appear just as in the case of ordinary plane-waves.

## 3 Generalizations

The null Melvin twist construction is extremely simple and can be applied to generate a wide variety of asymptotically plane wave geometries. In this section we will describe a few examples.

### 3.1 Rotating black holes

One simple generalization of (2.14) is to add angular momentum. Consider a rotating black string in type IIB supergravity .

$$ds_{str}^2=dt^2+\left(1f(r)\right)\left(dt+\frac{\mathrm{}}{2}\sigma \right)^2+dy^2+\frac{1}{h(r)}dr^2+r^2d\mathrm{\Omega }_7^2.$$
(3.1)
where

$$f(r)=1\frac{M}{r^6}\mathrm{and}h(r)=1\frac{M}{r^6}+\frac{M\mathrm{}^2}{r^8}.$$
(3.2)
In general, rotating black strings in 10-dimensions admit four independent angular momentum charges. We have taken all four angular momenta to equal $`\mathrm{}`$ for simplicity.

Applying the null Melvin twist procedure of the previous section leads to the following solution of type IIB supergravity

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{f(r)+\beta ^2r^2h(r)}{k(r)}}dt^2{\displaystyle \frac{2\beta ^2r^2h(r)}{k(r)}}dtdy+\left({\displaystyle \frac{1\beta ^2r^2h(r)}{k(r)}}\right)dy^2`$ (3.4)
$`+{\displaystyle \frac{dr^2}{h(r)}}+r^2d\mathrm{\Omega }_7^2{\displaystyle \frac{M}{4r^2k(r)}}\left(\beta ^2{\displaystyle \frac{\mathrm{}^2}{r^4}}\right)\sigma ^2{\displaystyle \frac{M\mathrm{}}{r^6k(r)}}\sigma dt`$
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{k(r)}}}`$ (3.6)
$`B`$ $`=`$ $`{\displaystyle \frac{\beta r^2}{2k(r)}}\left(h(r)dt\sigma +(1+{\displaystyle \frac{M\mathrm{}^2}{r^8}})dy\sigma +{\displaystyle \frac{2M\mathrm{}}{r^8}}dtdy\right)`$ (3.7)
where as before

$$k(r)=1+\frac{M\beta ^2}{r^4}$$
(3.8)
The inner and outer horizons are located at the roots of $`h(r)`$. Just as in the non-rotating case, this geometry asymptotes to plane wave for large $`r`$ or small $`M`$, but reduces to a rotating black string in the small $`\beta `$ limit. The horizon area and the surface gravity are independent of $`\beta `$ and agree with the results for a rotating black string in asymptotically flat space. The outer horizon of the $`\mathrm{}0`$ solution carries non-vanishing angular velocity

$$\omega _H=\frac{2\mathrm{}}{r_H^2}.$$
(3.9)
### 3.2 Charged black strings

It is also easy to add charges to (2.14). Simply start with the non-extremal fundamental string solution and apply the null Melvin twist. This gives

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{f(r)}{k_\delta (r)}}dt^2{\displaystyle \frac{\beta ^2r^2}{k_\delta (r)}}\left(1{\displaystyle \frac{M\mathrm{cosh}^2\delta }{r^6}}\right)(dt+dy)^2+{\displaystyle \frac{1}{k_\delta (r)}}dy^2+{\displaystyle \frac{1}{f(r)}}dr^2`$ (3.11)
$`+r^2d\mathrm{\Omega }_7^2+{\displaystyle \frac{\beta M\mathrm{sinh}2\delta }{2r^4k_\delta (r)}}(dt+dy)\sigma {\displaystyle \frac{\beta ^2M}{4r^2k_\delta (r)}}\sigma ^2`$
$`B`$ $`=`$ $`{\displaystyle \frac{M\mathrm{sinh}2\delta }{2r^6k_\delta (r)}}dtdy+{\displaystyle \frac{\beta r^2}{2k_\delta (r)}}\left(f(r)dt+dy\right)\sigma `$ (3.12)
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{k_\delta (r)}}}`$ (3.13)
Here, we introduced

$$k_\delta (r)1+\frac{M\mathrm{sinh}^2\delta }{r^6}+\frac{M\beta ^2}{r^4}$$
(3.14)
A non-extremal D-string solution can be obtained in the same way if we perform the null Melvin twist starting from the nonextremal D-string instead of the fundamental string. The extremal limit of this solution is closely related to the solutions described in .

### 3.3 General twists

So far, we have considered the case where one twists the four complex planes transverse to the black string equally. One can readily generalize this to independent twists in each of the four complex planes

$`x_1+ix_2`$ $``$ $`e^{i\alpha v_1y}(x_1+ix_2)`$ (3.15)
$`x_3+ix_4`$ $``$ $`e^{i\alpha v_2y}(x_3+ix_4)`$ (3.16)
$`x_5+ix_6`$ $``$ $`e^{i\alpha v_3y}(x_5+ix_6)`$ (3.17)
$`x_7+ix_8`$ $``$ $`e^{i\alpha v_4y}(x_7+ix_8).`$ (3.18)
Following the chain of dualities one obtains

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{f(r)\left(1+\beta ^2r^2|\sigma _v|^2\right)}{k_v(r,\mathrm{\Omega }_7)}}dt^2{\displaystyle \frac{2\beta ^2r^2|\sigma _v|^2f(r)}{k_v(r,\mathrm{\Omega }_7)}}dtdy+\left(1{\displaystyle \frac{\beta ^2r^2|\sigma _v|^2}{k_v(r,\mathrm{\Omega }_7)}}\right)dy^2`$ (3.20)
$`+{\displaystyle \frac{dr^2}{f(r)}}+r^2d\mathrm{\Omega }_7^2{\displaystyle \frac{\beta ^2r^4(1f(r))}{4k_v(r,\mathrm{\Omega }_7)}}\sigma _v^2`$
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{k_v(r,\mathrm{\Omega }_7)}}}`$ (3.21)
$`B`$ $`=`$ $`{\displaystyle \frac{\beta r^2}{2k_v(r,\mathrm{\Omega }_7)}}\left(f(r)dt+dy\right)\sigma _v`$ (3.22)
with

$$k_v(r,\mathrm{\Omega }_7)=1+\frac{\beta ^2M|\sigma _v|^2}{r^4},$$
(3.23)
$`{\displaystyle \frac{r^2\sigma _v}{2}}`$ $`=`$ $`v_1(x_1dx_2x_2dx_1)+v_2(x_3dx_4x_4dx_3)`$ (3.24)
$`+`$ $`v_3(x_5dx_6x_6dx_5)+v_4(x_7dx_8x_8dx_7),`$ (3.25)
and

$$|\sigma _v|^2=\frac{1}{r^2}\left(v_1^2(x_1^2+x_2^2)+v_2^2(x_3^2+x_4^2)+v_3^2(x_5^2+x_6^2)+v_4^2(x_7^2+x_8^2)\right).$$
(3.26)
Note that since the $`U(4)`$ isometry is broken, $`k_v(r,\mathrm{\Omega }_7)`$ can now depend non-trivially on the coordinates of $`𝐒^7`$. One can explicitly check, though, that the horizon area and the surface gravity remain independent of $`\beta `$ and the $`v_i`$’s.

To be completely general, one can construct a solution with 13 independent parameters $`M`$, $`\beta `$, $`P_y`$, $`Q_{F1}`$, $`Q_{D1}`$, $`\mathrm{}_1`$, $`\mathrm{}_2`$, $`\mathrm{}_3`$, $`\mathrm{}_4`$, $`v_1`$, $`v_2`$, $`v_3`$, and $`v_4`$. We will not write this most general solution explicitly.

## 4 Asymptotically plane wave black string in other dimensions

Another natural generalization of our procedure is to apply the null Melvin twist to black branes smeared in more dimensions. A black $`p`$-brane in 10 dimensions, when compactified along $`p1`$ of the translationally invariant directions, will look like a black string in $`d=11p`$ dimensions. The $`p1`$ extra dimensions play a spectator role, and so by applying the null Melvin twist on the effective $`d`$ dimensional black string, one can construct black string solutions which are asymptotically $`𝒫_d`$.

The metric of black $`(11d)`$-brane is simply

$`ds_{str}^2`$ $`=`$ $`f_d(r)dt^2+dy^2+{\displaystyle \frac{1}{f_d(r)}}dr^2+r^2d\mathrm{\Omega }_{d3}+{\displaystyle \underset{i=1}{\overset{10d}{}}}dz_i^2,`$ (4.1)
$`f_d(r)`$ $`=`$ $`1{\displaystyle \frac{M}{r^{d4}}}.`$ (4.2)
To simplify the discussion, let us restrict to even values of $`d`$. Then there are $`(d2)/2`$ independent null Melvin twist parameters that one can independently adjust. Let us further take all the $`(d2)/2`$ twist parameters to be equal for simplicity. Then, we find that the supergravity solution for the neutral black string in $`𝒫_d`$ takes the form

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{f_d(r)\left(1+\beta ^2r^2\right)}{k_d(r)}}dt^2{\displaystyle \frac{2\beta ^2r^2f_d(r)}{k_d(r)}}dtdy+\left(1{\displaystyle \frac{\beta ^2r^2}{k_d(r)}}\right)dy^2`$ (4.4)
$`+{\displaystyle \frac{dr^2}{f_d(r)}}+r^2d\mathrm{\Omega }_{d3}^2{\displaystyle \frac{r^4\beta ^2(1f_d(r))}{4k_d(r)}}\sigma _d^2+{\displaystyle \underset{i=1}{\overset{10d}{}}}dz_i^2`$
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{k_d(r)}}}`$ (4.5)
$`B`$ $`=`$ $`{\displaystyle \frac{\beta r^2}{2k_d(r)}}\left(f_d(r)dt+dy\right)\sigma _d`$ (4.6)
with

$$k_d(r)=1+\frac{\beta ^2M}{r^{d6}}$$
(4.7)
For $`d>6`$, (4.6) asymptotes to $`𝒫_d`$ and closely resembles $`𝒫_{10}`$ in many ways.

The $`d=6`$, is special in that $`k_6(r)`$ does not asymptote to 1. This is similar to conical deficits which arise as a result of mass deformation in 2+1 dimensions and cause the background to be deformed by a finite amount even for large $`r`$. Nonetheless, (4.6) for $`d=6`$ can be considered as a black string deformation of $`𝒫_6`$ in the sense that in the small $`M`$ limit, the solution reduces to $`𝒫_6`$. The black string deformation of $`𝒫_6`$ was also constructed in , but was presented in a slightly different form. Let us compare our solution to the solution presented in  in some more detail.

For $`d=6`$, (4.6) becomes

$`ds_{str}^2`$ $`=`$ $`{\displaystyle \frac{(1\frac{M}{r^2})(1+\beta ^2r^2)}{1+\beta ^2M}}dt^2{\displaystyle \frac{2\beta ^2r^2(1\frac{M}{r^2})}{1+\beta ^2M}}dtdy+\left(1{\displaystyle \frac{\beta ^2r^2}{1+\beta ^2M}}\right)dy^2`$ (4.9)
$`+{\displaystyle \frac{dr^2}{1\frac{M}{r^2}}}+r^2d\mathrm{\Omega }_3^2{\displaystyle \frac{r^2}{4}}\left({\displaystyle \frac{\beta ^2M}{1+\beta ^2M}}\right)\sigma _6^2`$
$`e^\phi `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{1+\beta ^2M}}}`$ (4.10)
$`B`$ $`=`$ $`{\displaystyle \frac{\beta r^2}{2(1+\beta ^2M)}}\left(\left(1{\displaystyle \frac{M}{r^2}}\right)dt+dy\right)\sigma _6.`$ (4.11)
The solution presented in equation (26) of  reads

$`ds^2`$ $`=`$ $`\left(1{\displaystyle \frac{2m}{r^2}}\right)d\stackrel{~}{t}^2+d\stackrel{~}{y}^22jr^2\sigma _6(d\stackrel{~}{t}d\stackrel{~}{y})2j^2mr^2\sigma _6^2`$ (4.13)
$`+\left(1{\displaystyle \frac{2m(18j^2m)}{r^2}}\right)^1dr^2+r^2d\mathrm{\Omega }_3^2`$
Here, we relabeled the coordinates $`(t,y)`$ of  by $`(\stackrel{~}{t},\stackrel{~}{y})`$ to distinguish from the coordinates used in (4.11).

To facilitate the comparison one must rewrite the metric (4.11) in the coordinate chart in which (4.13) is written. This is achieved by first twisting

$$\sigma _6\sigma _6+2\beta (dt+dy),$$
(4.14)
and then performing a change of variables

$`t`$ $`=`$ $`(1+\beta ^2M)\stackrel{~}{t}`$ (4.15)
$`y`$ $`=`$ $`\beta ^2M\stackrel{~}{t}\stackrel{~}{y}`$ (4.16)
so that the metric becomes

$`ds_{str}^2`$ $`=`$ $`\left(1{\displaystyle \frac{M(1+\beta ^2M)}{r^2}}\right)d\stackrel{~}{t}^2+d\stackrel{~}{y}^2+\left({\displaystyle \frac{\beta }{1+\beta ^2M}}\right)r^2(d\stackrel{~}{t}d\stackrel{~}{y})\sigma _6`$ (4.18)
$`+{\displaystyle \frac{dr^2}{1\frac{M}{r^2}}}+r^2d\mathrm{\Omega }_3^2{\displaystyle \frac{r^2}{4}}\left({\displaystyle \frac{\beta ^2M}{1+\beta ^2M}}\right)\sigma _6^2.`$
Now, (4.18) and (4.13) have the same form, and they can be seen to be identical if we identify the parameters according to

$`2m`$ $`=`$ $`M(1+\beta ^2M)`$ (4.19)
$`2j`$ $`=`$ $`{\displaystyle \frac{\beta }{(1+\beta ^2M)}}.`$ (4.20)
So the dimensionless combination $`8j^2m`$ is related to the dimensionless combination $`\beta ^2M`$ by

$$8j^2m=\frac{\beta ^2M}{1+\beta ^2M}.$$
(4.21)
The critical value $`8j^2m=1`$, which causes the solution (4.13) to degenerate, corresponds to $`\beta ^2M`$ being infinite.

The fact that (4.11) do not asymptote to plane wave geometry makes the identification of quantities such as mass, entropy, and temperature even more subtle. One can nonetheless map (4.11) to Einstein frame and compute the horizon area and the surface gravity using the killing vector (2.21) for these coordinates. This yields a $`\beta `$ independent answer

$$𝒜_H=LM^{3/2}\mathrm{\Omega }_3V_{T^4},\kappa ^2=\frac{1}{M}.$$
(4.22)
This was essentially guaranteed based on the arguments presented in the appendix, and suggests that the parameter $`M`$ can be interpreted as a physical mass.

## 5 Discussion

In this article, we presented a powerful technique for generating a large class of asymptotically plane wave geometries. Using this technique, we have succeeded in constructing a supergravity solution which contains an event horizon while asymptoting to the plane wave geometry.

With explicit solutions at hand, one can explore various thermodynamic interpretations of the black string geometry. We find that the null Melvin twist leaves the area of the event horizon invariant, suggesting that the entropy of the black string in the plane wave geometry is identical to the entropy of the black string before taking the null Melvin twist. Furthermore, with certain assumptions regarding the definition of temperature in asymptotic plane wave geometries, we found that it too is left unchanged under the null Melvin twist. This suggests that the mass parameter of the black string solution corresponds to a physical measure of mass in some canonical way. It would be interesting to make these ideas more precise by formulating a satisfactory definition of mass and temperature in an asymptotically plane wave geometry.

We also constructed a black string solution in an asymptotically six dimensional plane wave background using the null Melvin twist technique. We showed that this solution is equivalent to the solution presented in , provided that we map the parameters $`(m,j)`$ characterizing the mass and the characteristic scale of the plane wave in  to $`(M,\beta )`$ using (4.20). For fixed $`j`$, area of the horizon is not monotonic in $`m`$, whereas for fixed $`\beta `$, the area is monotonic in $`M`$. It is therefore more natural to define the microcanonical ensemble as fixing $`\beta `$ instead of fixing $`j`$.

Clearly, this null Melvin twist can be used to generate a more general class of solutions than the ones considered in this article. Unfortunately, this technique can only be used to construct certain subset of asymptotically plane wave geometries. A plane wave geometry of particular interest which can not be constructed using this technique is the one which arises as a Penrose limit of $`AdS_5\times 𝐒^5`$. It would be extremely interesting to find the analogous black string solution in this asymptotic geometry.

With very little effort, one can dualize the Schwarzschild black string solution in $`𝒫_d`$ to a black hole solution in $`(d1)`$-dimensional Gödel universe $`𝒢_{d1}`$. The horizon and the velocity of light surface meet only when $`\beta ^2M`$ is infinite.

So far, we have only considered black string solutions. It would be extremely interesting to find the solution corresponding to black holes. Unfortunately, the null Melvin twist technique involves T-duality, and can not be applied at the level of supergravity to backgrounds which do not contain at least one translational isometry direction. However, since certain plane wave backgrounds can be constructed using only fields in the NS-NS sector, it may be possible to extract such a geometry from the consideration of the sigma model for the string world sheet in this background. A related discussion in the context of duality between Kaluza-Klein monopole and the NS5-brane can be found in .

## Acknowledgements

We would like to thank D. Berenstein, E. Boyda, S. Ganguli, O. Ganor, P. Hořava, G. Horowitz, and S. Ross for discussions. The work of EGG is supported by NSF grant PHY-0070928 and by Frank and Peggy Taplin. AH is supported in part by DOE grant DE-FG02-90ER40542 and the Marvin L. Goldberger Fund. VEH is supported by NSF Grant PHY-9870115. OL is supported by NSF grant PHY-0070928. MR acknowledges support from the Berkeley Center for Theoretical Physics and also partial support from the DOE grant DE-AC03-76SF00098 and the NSF grant PHY-0098840.

## Appendix A: Null Melvin twist and the area of the horizon

In this appendix, we will show that the area of the horizon does not change under rather general set of manipulations for which the null Melvin twist is a special case. The proof will be based on an assumption that the $`B_{\mu \nu }`$ field for the initial configuration is regular at the horizon.

Consider starting from a space-time with a horizon and a space-like translation symmetry along a coordinate $`y`$ in type II supergravity theory. We will assume that the metric<sup>1</sup><sup>1</sup>1In this appendix, we always write the metric in the Einstein frame. is written in the Boyer-Lindquist coordinates so that there is a coordinate $`r`$ which does not mix with other coordinates, allowing one to write the metric in the form

$$g_{\mu \nu }=\left(\begin{array}{cccc}g_{rr}& & 0& \\ & & & \\ & & & \\ 0& & M_{\mu \nu }& \end{array}\right).$$
(A.1)
One of the coordinates of $`M_{\mu \nu }`$ will be $`t`$. By horizon, we will mean a fixed $`(t,r)`$ surface where $`g_{rr}`$ diverges and $`detM`$ vanishes. Let $`A^{\mu \nu }`$ denote the cofactor of $`M_{\mu \nu }`$. The coordinates are regular away from the horizon, then one can write

$$A^{\mu \nu }=g^{\mu \nu }detM.$$
(A.2)
The area of the horizon is the square root of $`A^{tt}`$ evaluated at the horizon.

Consider starting from a generic space-time with the properties described above, and applying the following sequence of manipulations:

1. Boost the space-time along $`y`$ by $`\gamma `$
2. T-dualize along the $`y`$ coordinate
3. Twist by making a change of coordinates

$$x^\mu x^\mu +\alpha ^\mu y$$
(A.3)
4. T-dualize along $`y`$
5. Boost along $`y`$ by $`\gamma `$.

These manipulations give rise to a new geometry again in Boyer-Lindquist coordinates, whose horizon area is given by the square root of

$`A^{tt}+2\mathrm{sinh}^2\gamma \alpha ^\mu B_{\mu \nu }A^{y\nu }+\mathrm{sinh}^2\gamma \alpha ^\mu \alpha ^\nu (B_{\mu \rho }B_{\nu \sigma }+g_{\mu \rho }g_{\nu \sigma })A^{\rho \sigma }`$ (A.4)
Using the relation (A.2) away from the horizon, we can rewrite the last term in this expression as

$`\mathrm{sinh}^2\gamma \alpha ^\mu \alpha ^\nu (B_{\mu \rho }B_{\nu \sigma }+g_{\mu \rho }g_{\nu \sigma })A^{\rho \sigma }=\mathrm{sinh}^2\gamma \text{det}M\alpha ^\mu \alpha ^\nu (B_{\mu \rho }B_{\nu }^{}{}_{}{}^{\rho }+g_{\mu \nu })`$ (A.5)
This is a scalar multiplied by $`\text{det}M`$, so it has to vanish at the horizon. The second term is an expression proportional to

$$V_\mu A^{\mu \nu }=V^\nu \text{det}M$$
(A.6)
if we set $`V_\mu =\alpha ^\nu B_{\mu \nu }`$ which we assume to be regular at the horizon. To prove the invariance of the area, it is sufficient to prove that for any regular vector $`V_\mu `$, (A.6) goes to zero as we approach the horizon.

To show this we introduce a vielbein $`e_{\mu }^{}{}_{}{}^{a}`$ for the $`D1`$ dimensional “metric” $`M_{\mu \nu }`$:

$$M_{\mu \nu }=\eta _{ab}e_{\mu }^{}{}_{}{}^{a}e_{\nu }^{}{}_{}{}^{b}.$$
(A.7)
Since there is no curvature singularity at the horizon, all components of the vector $`V^a`$ must be regular there. In terms of the vielbein $`e_{\mu }^{}{}_{}{}^{a}`$ and its cofactor $`E_{}^{\mu }{}_{a}{}^{}`$, we can write

$$V_\mu A^{\mu \nu }=e_{}^{\nu }{}_{a}{}^{}V^a(\text{det}e)^2=E_{}^{\nu }{}_{a}{}^{}V^a\text{det}e.$$
(A.8)
Since all elements of $`M_{\mu \nu }`$ are finite at the horizon, we can choose all $`e_{\nu }^{}{}_{}{}^{a}`$ to be finite as well. This in turn leads to finite minors $`E_{}^{\nu }{}_{a}{}^{}`$. On the other hand, since $`\text{det}M`$ vanishes at the horizon, so does $`\text{det}e`$, proving that $`V_\mu A^{\mu \nu }`$ vanishes at the horizon for any value of $`\nu `$.

This shows that the area of the horizon is invariant with respect to sequence of manipulations described in this appendix. In particular, by taking $`\alpha ^\mu `$ to rotate the four independent transverse rotations of $`𝐒^7`$ and scaling the twist with respect to the boost, we show that the area of the horizon is invariant under null Melvin twist.


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# Atlas Data-Challenge 1 on NorduGrid

## I Introduction

In order to prepare for data-taking at the LHC starting 2007, ATLAS has planned a series of computing challenges of increasing size and complexity dc1ref . The goals include a test of its computing model and the complete software suite and to integrate grid-middleware as quickly as possible. The first of these Data-Challenges, the Atlas Data-Challenge 1, has run in several stages in the second half of 2002 and in the first half of 2003. For the first time, a massive worldwide production of many different physics samples was run in a total of more than 50 institutes around the world. NorduGrid was the Scandinavian contribution to this Data-Challenge.

In the following, we will describe the NorduGrid involvement in this Atlas Data-Challenge 1. We start out by giving a description of the NorduGrid testbed and then move on to describe its tools seen from a user’s perspective with some emphasis on how Atlas jobs are run on NorduGrid. Then we describe the different stages in the Atlas Data-Challenge 1 and the achievements of NorduGrid. A detailed description of the NorduGrid architecture will be given in a separate article otherCHEP .

## II The NorduGrid testbed

The aim of the NorduGrid project has from the start been to build and operate a production Grid in Scandinavia and Finland. The project was started in May 2001 and has since May 2002 been running a testbed based on the architecture discussed in archi . Since July 2002, it has been used for production by different groups as for example described in this article. The NorduGrid software is a light-weight and portable grid-middleware that requires minimal changes to already existing non-grid resources from the corresponding system administrators. This has allowed NorduGrid to get adopted by many existing supercomputer centres in the Nordic countries. The NorduGrid software runs on clusters with such different Linux distributions as Redhat 6.2, Redhat 7.2, Mandrake 8.0, Debian 3.0 (Woody) and others.

By now, the NorduGrid resources range from the original small test-clusters at the different physics-institutions to some of the biggest supercomputer clusters in Scandinavia. It is one of the largest operational Grids in the world with approximately 1000 CPU’s available 24 hours a day, 7 days a week. The list of clusters currently available on NorduGrid can at anytime be seen on the NorduGrid GridMonitor (http://www.nordugrid.org/monitor/loadmon.php). See also figure 1.

## III The NorduGrid User Interface

The NorduGrid User Interface consists of a set of command-line tools used for submitting jobs, for querying the status of jobs, for fetching the output of jobs (if any), for killing and deleting jobs, for moving and copying files between Storage Elements and Replica Catalogs and so on. The complete list of commands can be seen in table 1 and detailed information about these can be found in the NorduGrid User Interface manual NGUI .

To submit a job, the user has to specify his job-requirements in the so-called eXtended Resource Specification Language, xRSL xRSL . xRSL is an extension of the Globus job-description language RSL globusRSL  and is used to describe in a set of attributes all the information needed to run the job — name of executable, arguments, input-files and so on. In addition, the user can specify a set of requirements that a given cluster must satisfy to be able to run the job. These requirements include e.g. that a certain amount of disk space is available for the job on the cluster.

One of the most important requirements is that specified by the runTimeEnvironment-attribute. This attribute provides support for general software packages runtime environment configuration. When a site-administrator installs a given software package on his cluster, he can advertise this in the Information System by creating a bash-script with the name of the package in the so-called runtimedir on his cluster containing the necessary environment setup for the software package. This script is then run before job-execution for each job that requests this runtime-environment with the runTimeEnvironment-attribute. A simple example of a runtime environment configuration script for the Atlas-rpms provided by NorduGrid is shown later in figure 2.

The user submits his grid-job to NorduGrid using the command ngsub. During job-submission, the User Interface queries the NorduGrid Information System for available resources and clusters and then queries each cluster to perform the check of the requirements specified by the user. If the xRSL specifies that certain input-files should be downloaded from a Storage Element or Replica Catalog, the User Interface contacts these to obtain information about the input-files. Finally the User Interface performs the brokering according the information gathered and submits the job to the chosen cluster.

From here on, the NorduGrid Grid Manager automatically takes care of the job — handling the pre-processing (e.g. downloading input-files and so on), job-submission to the local PBS-system and post-processing (e.g. automatically uploading output-files to Storage Elements). The user can at anytime check the status of his submitted job using the command ngstat. A job can be in several different states during job-processing. A list of possible states with a short explanation is shown in table 2.

When a job has finished, the user can retrieve those output-files that have not already been uploaded automatically to a Storage Element using the command ngget. Furthermore the user can at anytime get the standard output of the job displayed using ngcat. This can be useful for checking whether a job is running as intended. If it’s not, the user can kill it using ngkill and try again.

## IV Atlas-software

The different releases of the Atlas software are installed at CERN in a public afs-directory under the ATLAS tree. Sites with afs-connection can use these Atlas releases directly but this solution is far from ideal especially since the releases has for a long period been very Redhat 6.1 specific.

For Data-Challenge 1, official Atlas-rpms for the different releases were distributed. These rpms were used by many sites with satisfaction. But primarily because of the diversity of different Linux-distributions on NorduGrid and the requirements of the different site-administrators, NorduGrid decided to produce its own set of Atlas-rpms that one was able to build from scratch starting from a generic vanilla Linux-distribution. Indeed the NorduGrid Atlas-rpms

* are buildable from scratch on many different Linux distributions from the provided SRPMS.
* are trivially relocatable.
* have an install-area that allows a very simple Atlas-runTimeEnvironment to be setup.
* come with an automatic install-script.

With the efforts of the different site-administrators on NorduGrid, these Atlas-rpms have been built and installed on many of the NorduGrid sites. Lately these Atlas-rpms have also been used in Chicago in phase 3 of Data-Challenge 1 in connection with the Chimera project (see http://grid.uchicago.edu/atlaschimera/). In figure 2 a typical runtime-environment script for Atlas-release 6.0.3 is shown. The simplicity of this script is due to the install-area that these Atlas-rpms are equipped with.

Additionally for each Atlas-release, validation procedures for the clusters were constructed. These consisted of a set of standard validation grid-jobs to test the Atlas-software-installation at each cluster. The validation jobs were run on each cluster, before the site-administrators were allowed to advertise the corresponding Atlas-runTimeEnvironment in the Information System. This assured that the production would only be performed on validated clusters.

## V Data-Challenge 1

The simulations performed in Data-Challenge 1 was based on requests from the High-Level-Trigger community and different physics communities. These requests were divided into several datasets and each dataset was assigned either fully or in parts to different institutes participating in the Data-Challenge. The first phase, the simulation phase, running from July to August 2002 consisted of large-scale ATLAS detector simulations using the ATLAS physics simulation program, atlsim, from Atlas release 3.2.1. In the second phase, running from December 2002 to January 2003, the already simulated events had to be piled up with minimum-bias events. This was also done in atlsim, with Atlas release 4.0.1, using a new highly efficient event mixing procedure. The participating institutes were assigned the same partitions as they had already simulated in phase 1. The third phase consisted of large-scale reconstruction of the produced data from the first two phases — using Atlas releases 6.0.2 and 6.0.3.

In the first and second phase, NorduGrid was assigned 300 partitions of the dataset 2000 — corresponding to 10 percent of the full dataset — and the total dataset 2003 consisting of 1000 partitions. Before and during phase 3 additional partitions from dataset 2000 and dataset 2001 were assigned and moved to NorduGrid for reconstruction. In the following, we will describe in some detail the different phases.

### V.1 Phase 1 – Simulation

As mentioned NorduGrid was assigned 300 partitions of the dataset 2000. The corresponding input-files containing the generated events to be simulated in the Atlas physics simulation program were 15 files each of a size of about 1.7 GB. Before the simulations, these input-files were distributed to the clusters participating in this first phase and a corresponding runTimeEnvironment DC1-ATLAS defining the environment setup for Atlas release 3.2.1 together with the location of the input-files was put in place for each cluster.

A typical production xRSL for phase 1 dataset 2000 is seen in figure 3. The executable-attribute specifies the executable. In this case, the script ds2000.sh, after linking in some data-files, calls atlsim, which performs the actual detector simulations. The script ds2000.sh is downloaded from the URL given under inputFiles and take the input-partition (in this case 1145) as the argument. The xRSL requires as discussed above the runTimeEnvironment DC1-ATLAS to ensure that the job is only submitted to those clusters which have the Atlas release 3.2.1 installed and the input-files present.

The standard output of the job will go into the file specified by the stdout-attribute and the join attribute requests that the standard error be merged with the standard output. Furthermore the name of the job is specified using the jobName-attribute. The xRSL also requests a certain amount of CPU time and diskspace through the CPUTime and Disk attributes. The CPUTime attribute ensures e.g. that the User Interface chooses the right PBS-queue to submit the job to on the chosen cluster and the job therefore is not killed when a certain amount of CPU time has been spent.

Each job produces a set of output-files. These are specified under outputFiles and will at the end of the job be automatically uploaded by the Grid Manager to the location specified under outputFiles. In this case, the output-files specified will be uploaded to a physical location registered in the NorduGrid Replica Catalog defined by the replicaCollection attribute, so that on request from the Grid Manager, the Replica Catalog resolves e.g. rc://dc1.uio.no/log to gsiftp://dc1.uio.no/dc1/2000/log and uploads the file to that Storage Element. Similarly with the other files.

The 300 jobs for dataset 2000 in this first phase used around 220 CPU-days and produced $`5\times 300`$ output-files with a total size of about 320 GB. All output-files were uploaded to a NorduGrid Storage Element as discussed above. A web page querying the Replica Catalog for output-files was setup to allow for an easy browsing and check of log-files, output-sizes, error-codes and so on. This provided a very easy check of whether something had gone wrong during the job-processing. A screen-shot of this is shown in figure 4

For dataset 2003, the strategy with the input-files was somewhat different. The input data to be processed consisted of 100 files with a total volume of 158 GB. Not all sites in NorduGrid was able to accommodate such a big amount of input-files, and it was therefore decided to distribute only subsets of these. All the distributed input sets were then registered into the Replica Catalog so that at the job-submission stage, the broker could query the Replica Catalog for clusters having the necessary input-file for that job. The job would then preferably be submitted to such clusters. However, if all clusters with the required input-file were full, the job would be submitted somewhere else, and the Grid Manager would use the information in the Replica Catalog and proceed to download the input-file into the local temporary cache on the cluster. A snapshot of the Replica Catalog with the dataset 2003 input-files registered is shown in figure 5.

Otherwise the simulation were in principle completely similar to dataset 2000. For this part, there were 1000 jobs using about 300 CPU-days and producing approximately 442 GB of output. All output-files were uploaded to the designated NorduGrid Storage Element and registered into the Replica Catalog. In total for phase 1, NorduGrid produced 780 GB of data in a total of 1300 jobs.

### V.2 Phase 2 – Pileup

From a grid point of view, all 3 phases were very similar — in principle only the application changed. The biggest difference from phase 1 to phase 2 was that the input-files of phase 2 were the output-files of phase 1. This meant that the Grid Manager during job-preparation had to download each input-file from the designated NorduGrid Storage Element. It turned out that this did not pose any significant problems. The minimum-bias files were distributed as in phase 1 to the different sites before the simulations. Again – if a chosen site did not have all the required minimum-bias files, the Grid Manager would proceed to download these as well into the local cache.

In this phase 1300 jobs were processed having about 780 GB of input-files and producing about 1080 GB of output-files. All output-files were again automatically uploaded to a designated Storage Element and registered into the Replica Catalog.

### V.3 Phase 3 – Reconstruction

During phase 3, NorduGrid was assigned additionally 400 partitions from dataset 2000 and 750 partitions from dataset 2001 to be reconstructed together with the 300 + 1000 partitions from dataset 2000 and 2003 already present on NorduGrid. The input-files for these were transferred directly from Russia and the US to a NorduGrid Storage Element using the ngcopy-program and used in the simulations from there.

In the reconstruction phase, an external mysql noise database situated either at CERN or at BNL was used for the first time to provide noise for the LArCalorimeter-system. This initially posed a number of problems since most clusters in NorduGrid do not allow for internet-connection from the worker nodes and a reconstruction job would thus die because it could not contact the external database. This was quickly solved though so that a job could download a standalone version of the database instead and use that in the reconstruction.

With this, no further problems were encountered and the corresponding partitions have now all been reconstructed. In this phase the NorduGrid share has been between 15 and 20 percent.

## VI Conclusion

NorduGrid, as the Scandinavian contribution, has contributed substantially to the Atlas Data-Challenge 1 in all 3 phases. Important lessons about the NorduGrid middleware has been learned during these stress tests which has been used to extend the stability, flexibility and functionality of the software and NorduGrid itself. The software is now being adopted by several computer centres throughout the Scandinavian countries which shows exciting prospects for NorduGrid in Scandinavia in the future.

###### Acknowledgements.

The NorduGrid project was funded by the Nordic Council of Ministers through the Nordunet2 programme and by NOS-N. The authors would like to express their gratitude to the system administrators across the Nordic countries for their courage, patience and assistance in enabling the NorduGrid environment. In particular, our thanks go to Ulf Mjörnmark and Björn Lundberg of Lund University, Björn Nilsson of NBI Copenhagen, Niclas Andersson and Leif Nixon of NSC Linköping, Åke Sandgren of HPC2N Umeå and Jacko Koster of Parallab, Bergen.


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# A search for ferromagnetism in transition-metal-doped piezoelectric ZnO

## 1 Introduction

The observation of ferromagnetism in diluted magnetic semiconductors such as (Ga,Mn)As has spawned a great deal of recent research in the field now popularly known as “spintronics”. Indeed a room temperature magnetic semiconductor is likely essential for the development of commercial spintronic devices, such as spin valves and transistors, which exploit the fact that electrons have spin as well as charge.

There has been similar recent activity in the field of “multifunctional”, or “smart” materials, which encompasses piezoelectrics, magnetostrictive materials, shape memory alloys, and piezomagnetic materials, to name a few. The progress has been driven in part by their application in micro-electromechanical and nano-electromechanical systems (MEMS and NEMS) which are integrated micro-devices or systems combining electrical and mechanical components as sensors and actuators. Piezoelectric materials are of particular interest, both because of their fascinating fundamental physics and for their utility as transducers between electrical and mechanical energy. Applications are diverse and include medical ultrasound devices, smart structures in automobiles, naval sonar and micromachines.

This paper describes a computational study of one possible avenue for integration of the fields of spintronics and smart materials: the design of a piezoelectric semiconductor-based ferromagnet. Many potential device applications can be envisaged for such a material including electric field or stress-controlled ferromagnetic resonance devices, and variable transducers with magnetically modulated piezoelectricity . Also, the ability to couple with either the magnetic or the electric polarization offers additional flexibility in the design of conventional actuators, transducers and storage devices. However the relationship between ferromagnetism and piezoelectricity has not, to our knowledge, been explored previously.

The material system that we focus on here is transition metal doped ZnO, in which the transition metal is incorporated substitutionally at the Zn site. This has been the subject of a number of recent experimental studies focussed on the magnetic properties, following a prediction using a simple mean field model that $`p`$-doped samples should have a high ferromagnetic Curie temperature. While the most recent work on well-characterized (Zn,Co)O samples indicated antiferromagnetic coupling between the Co ions there have also been a number of earlier reports of possible ferromagnetism. For example Ueda et al.  reported that pulsed laser deposition (PLD) grown films of (Zn,Co)O with Co concentrations between 5 and 25 % displayed Curie temperatures between 280 K and 300 K, with a saturation magnetization between 1.8 and 2.0 $`\mu _\mathrm{B}`$ per Co. They suggested that in addition to possibile “intrinsic” ferromagnetism from (Zn,Co)O, perhaps in the presence of hole carriers, the presence of cobalt oxide grains might also account for the observed behavior. Kim et al.  also used PLD to grow (Zn,Co)O films and found evidence for ferromagnetism when the films were grown under low O2 partial pressure. The origin of the ferromagnetism was not “intrinsic” however, but resulted from the formation of cobalt microclusters. Finally, Lim et al.  reported ferromagnetism in Zn1-xCoxO ($`0.02`$x$`0.40`$) films grown by magnetron co-sputtering on sapphire. Other evidence for magnetic phenomena include observation of a large magnetic circular dichroism signal at an energy corresponding to the ZnO band edge in thin films of ZnO doped with Mn, Co, Ni and Cu . This indicated significant influence of the transition metal on the ZnO states. Also optical studies on laser ZnO:Co films (with some Al) on sapphire confirmed that Co was divalent, high spin, and substituting for Zn.

In addition to the proposed applications exploting the magnetic semiconducting behavior, a ZnO-based system has a number of other potential applications. First it suggests the possibility of fabricating a transparent ferromagnet that will have great impact on industrial applications, for example in magneto-optical devices. Also, since the host ZnO material crystallizes in the wurtzite structure and is piezoelectric, we believe that transition metal doped ZnO is a promising system for designing the first ferromagnetic piezoelectrics. Piezoelectricity in transition metal doped ZnO has not been explored to date.

In this paper we explore computationally the effects of doping a ZnO host with two transition metals (Mn and Co) over a range of concentrations, and containing impurities that are likely to occur in such systems. By calculating the relative stability of the magnetic phases of the candidate materials, we identify those with the strongest ferromagnetic tendencies, and by inspecting the band structures we assess the most promising for piezoelectricity. Previous authors have used density functional calculations to predict magnetic ground states in such systems. Sato and Katayama-Yoshida  predicted that, within the Korringa-Kohn-Rostoker and local spin density approximations, a ferromagnetic ground state would be favored at 25%-doping for most 3$`d`$ transition metals. For Mn-substitution they predicted that hole doping would induce ferromagnetism. The same authors have recently extended their study to lower transition metal concentrations using the coherent potential approximation to model the dilute alloy, and reached the same conclusions . The main result of our work, however, is that ferromagnetism is in general not strongly favored in ZnO doped with either Co or Mn, unless additional dopants which provide $`p`$-type carriers are also present.

The remainder of this paper is organized as follows. In the next Section we describe the technical details for the calculations performed in this work. In Section 3 we describe our results for (Zn,Mn)O and (Zn,Co)O, as well as the intriguing possibility of creating a ferromagnet using only vacancy doping. Finally, in Section 4 we present our conclusions and propose a practical scheme for creating a robust ZnO-based ferromagnet.

## 2 Computational Details

### 2.1 SIESTA

In order to simulate realistic dopant concentrations, we need to perform calculations for supercells containing a large number of atoms. Therefore we use a density functional theory (DFT) approach based on pseudopotentials with localized atomic orbital basis sets. This method, implemented in the code SIESTA , combines accuracy with small computational cost, particularly compared to other approaches such as plane wave pseudopotential or all-electron methods. For a comprehensive description of the SIESTA program, and its use in understanding the properties of related systems, see in particular Refs.  and . Our pseudopotentials are designed using the standard Troullier-Martins formalism  with non-linear core corrections  and Kleinman-Bylander factorization . We use the Ceperley-Alder local spin density (LSDA) exchange-correlation functional , and include scalar relativistic effects for Mn, Co and Zn. For Zn, we include the $`(3d)^{10}`$ electrons in the valence manifold, and construct the pseudopotential using a Zn2+ reference configuration with cut-off radii ($`r_c`$s) of 2.0, 2.1 and 1.9 a.u. for the $`4s`$, $`4p`$ and $`3d`$ orbitals respectively, and a partial core radius of 0.6 a.u. The eigenvalues and excitation energies of related configurations calculated from this pseudopotential agreed with the all-electron values to within 4 mRy, and the bulk lattice constants, atomic positions and band structures (calculated using maximal basis sets) were in good agreement with all-electron values . We use the Mn pseudopotential of Refs.  and , which has been extensively tested in calculations for MnAs and (Ga,Mn)As. The reference configuration was 4$`s^2`$4$`p^0`$3$`d^5`$ with cut-off radii for the $`s`$, $`p`$ and $`d`$ components of 2.00, 2.20 and 1.90 au respectively. The Co pseudopotential, constructed from a $`4s^13d^8`$ reference configuration, $`r_c`$s of 2.0 a.u. for all valence orbitals and a partial core cut-off of 0.75 a.u., was previously tested for Co metal and shown to give good agreement with all-electron LSDA lattice constants. The oxygen pseudopotential was constructed from a $`2s^22p^4`$ reference configuration, $`r_c`$s of 1.15 a.u. for each angular momentum channel and no core corrections. Eigenvalues and excitation energies for related atomic states agreed within 1 mRy of the all-electron values. The oxygen pseudopotential has also been tested extensively in calculations for bulk oxides.

In localized orbital calculations, care must also be taken in the optimization of the basis set. The procedure to generate the numerical atomic orbital basis is described in Ref. . Several parameters determine the accuracy of the basis, including the number of basis functions, the angular momentum components included and the confinement radii. All these have been optimized here to achieve the required accuracy. The calculated structural and electronic properties of ZnO were largely unchanged on reducing from the maximal basis to two unpolarized basis functions ($`\zeta `$s) per orbital, therefore we decided to use such a double-$`\zeta `$ basis for each Zn and O orbital. Since we are primarily interested in the magnetic properties of diluted systems which contain a small number of magnetic ions, we followed Ref.  in using a triple-$`\zeta `$ basis for the d orbitals on Co and Mn. Note that we can afford to use triple-$`\zeta `$ for Co and Mn $`d`$ since there are only a small number of these ions in the unit cell. In contrast the use of larger basis sets for Zn and O yields a more dramatic increase of the size of the computations. For the atomic orbital confinement radii we use the well-tested values from Ref.  of 6.0, 6.0 and 5.0 a.u. for the Mn $`s`$, $`p`$ and $`d`$ orbitals. Use of the Mn values for Zn and Co, combined with 5.5 a.u. for O $`s`$ and $`p`$ orbitals, gave energy differences between ferro- and anti-ferromagnetic states that agreed well with those for larger confinement radii, while maintaining a reasonable computation time.

Other computational details include a 4 x 4 x 3 Monkhorst Pack grid for 32 atom total energy calculations, with a 10 x 10 x 8 interpolation for density of states calculations, a real space mesh cut-off of 180 Ry and the neglect of non-overlap interactions.

## 3 Origin and optimization of ferromagnetism in transition-metal doped ZnO.

We begin by performing DFT calculations for bulk (Zn,Mn)O and (Zn,Co)O to search for the presence of ferromagnetism, and to determine the nature of the interactions driving the magnetic ordering. We choose Co as a prototypical dopant since the only current experimental report of ferromagnetism in a ZnO-based system is in Co-doped ZnO films. Mn is attractive for our theoretical studies, since the half-filled $`3d`$ band of the Mn2+ ion might lead to more straightforward interactions in the (Zn,Mn)O band structure.

### 3.1 (Zn,Mn)O

First we calculate the electronic properties of a 32 atom wurtzite structure supercell of ZnO containing 1 Mn atom substituted at a Zn site. The supercell is formed by doubling the conventional four atom wurtzite structure along each axis and the experimental lattice constant is adopted, giving lattice vectors

| 0.500 | -0.866 | 0.0000 |
| --- | --- | --- |
| 0.500 | 0.866 | 0.0000 |
| 0.000 | 0.000 | 1.6024 |

and a lattice constant of 12.28 a.u. Note that we do not perform a structural optimization of the atomic positions, since the forces on the atoms in this ideal structure are not large. Since only 1 Mn atom is included in each supercell the overall magnetic ordering is constrained to be ferromagnetic, and the concentration of Mn ions is 6.25 %. We obtain a calculated magnetic moment of 4.9 $`\mu _B`$ per unit cell, close to the value of 5.0 $`\mu _B`$ predicted for purely ionic Mn2+ with five unpaired $`3d`$ electrons.

Our calculated total density of states for this system is shown as the thin solid line in Figure 1. The majority (up) spin states are plotted along the positive $`y`$ direction, and the minority (down) spin along negative $`y`$, with the pure ZnO density of states shown as the dotted line in the $`+y`$ direction for comparison. The dashed line shows the energy of the highest occupied state, which we have set to 0 eV. Note that the density of states of Mn-doped ZnO is largely similar to that of undoped ZnO. The Zn $`d`$ states are concentrated within a largely unpolarized region centered around -7 eV with a dispersion of about 2 eV, and the oxygen $`p`$ states are found in the region between -6 eV and -2 eV. This is in good agreement with other LDA calculations, but with respect to experimental photoemission spectroscopy, the $`3d`$ bands calculated within LDA are too high in energy and overlap with the $`sp^3`$ valence band manifold. This causes an overestimation of the Zn $`3d`$ \- O $`2p`$ hybridization  which also shrinks the energy range of the $`sp^3`$ bands. The Mulliken population analyses indicate hybridization between the oxygen $`2p`$ electrons and the cations which is clearly significant in spite of the overestimation. The Zn up and down spin occupations are each 5.45 per atom (they would be 5.0 for a purely ionic Zn2+ ion) while those of O are 3.55 per atom (compared to the ionic value of 4.0), indicating electron transfer out of the O2- ion and onto the Zn ions.

The Mn $`d`$ states (shaded gray, with a thick solid line) are largely localized within the band gap region. The Mn $`d`$ manifold is split by an exchange splitting of around 4 eV into distinct groups of up-spin and down-spin states, each of which in turn is split by the smaller crystal field splitting (around 1 eV) into the (lower energy) doublet $`e`$ and higher energy triplet $`t`$ states. The up-spin Mn states form an impurity state just at the top of the valence band edge which is completely filled. The down-spin states are slightly broadened by overlap with the Zn $`s`$ states at the bottom of the conduction band. Both up- and down-spin Mn occupations are increased over their purely ionic values (which would be 5.0 and 0.0 respectively) to 5.30 (due to occupation of the up-spin Mn $`4s`$ orbitals) and 0.75 (due to occupation of both the down spin $`4s`$ and $`3d`$.

Finally note that the LDA fundamental energy gap is underestimated by $``$ 40 % compared with experiment. This results in a non-zero density of states at the Fermi energy, with the bottom of the Zn $`4s`$ conduction band overlapping slightly with the top of the up-spin Mn $`3d`$ states. Although this is likely an artifact of the underestimation of the band gap by the LDA, and in practice the system is likely to be insulating, it does preclude the calculation of piezoelectric constants in this case. However calculations for MnO in the wurtzite structure indicate a large piezoelectric response (around 30 % larger than that of ZnO) which augurs well for piezoelectricity in the mixed systems.

When two Mn atoms are included in a 32 atom unit cell (giving a 12.5 % doping concentration), a number of different magnetic and positional arrangements are possible. Here we adopt two different pairs of Mn positions; the ‘close’ configuration, in which the Mn ions in the same unit cell are separated by a single O ion, and the ‘separated’ configuration in which they are connected via -O-Zn-O- bonds. For both configurations we calculate the relative energies of the ferromagnetic and antiferromagnetic spin alignments. Note that our calculations show that the close configuration is more energetically favorable than the separated one by around 10 meV, suggesting that the Mn ions are likely to cluster together during growth, rather than distribute themselves evenly throughout the lattice.

In all cases the energy differences between ferro- and antiferromagnetic alignment are small (of the order of meV) with the antiferromagnetic state being more favorable for the separated configuration and the ferromagnetic being more favorable for the close configuration. Note that these energy differences are so small that we believe that they are not significant within the uncertainties of the DFT calculation. We therefore predict that, in the absence of additional carriers or impurities, substitution of Zn by Mn ions in ZnO will produce paramagnetic behavior down to low temperature. This is in agreement with the earlier DFT calculations on this system.

Next we simulate $`n`$-type doping by removing an oxygen atom to form an oxygen vacancy, as far as possible from the Mn ions. We find that this stabilizes the antiferromagnetic state for both close and separated configurations, but again by only one or two meV. In contrast, the incorporation of a Zn vacancy, representing $`p`$-type doping, stabilizes the ferromagnetic state of both configurations by significant amounts - the separated configuration by around 10 meV, and the close configuration by 60 meV - over the antiferromagnetic state. Notice that, in this case, there are free carriers in the system, and so the resulting metallicity will not allow piezoelectricity to occur. In the next subsection we analyze in detail why the introduction of $`p`$-type carriers stabilizes the ferromagnetic phase.

### 3.2 (Zn,Co)O

Next we repeat the calculations described in Section 3.1, but with Co instead of Mn as the magnetic dopant ion. Again we begin with a 32 atom unit cell containing a single Co atom, and consequently having ferromagnetic ordering. The density of states is shown in Figure 2 (a). The majority spin Co $`d`$ states are lower in energy than their Mn counterparts and so are more strongly hybridized with the O $`2p`$ states at the top of the valence band. As in the case of Mn, the up-spin Co $`d`$-states are fully occupied. However, in contrast to the formally $`d^5`$ Mn2+, in the case of formally $`d^7`$ Co2+, the down-spin $`d`$ states are also partially occupied, with the Fermi level lying in a gap between the crystal field split $`e`$ and $`t_2`$ states. This arrangement occurs because the exchange splitting (between up-spin ($``$) and down-spin ($``$) states) is around 2 eV, while the crystal field splitting (between $`e`$ and $`t_2`$ states) is much less than 1 eV. The $`d^7`$ configuration is therefore $`e()^2,t_2()^3,e()^2t_2()^0`$, as sketched in Figure 3. (Note that in the Mn-doped compound, the crystal field splitting was even smaller (around 0.5 eV) and the exchange splitting larger (at around 2.5 eV)). The magnetic moment per unit cell is calculated to be 3.10 $`\mu _B`$, close to the value of 3.0 $`\mu _B`$ predicted for purely ionic Co2+.

When two Co atoms are included in a 32 atom unit cell (giving a 12.5% substituent concentration) we find that, for both close and separated configurations, the energies of the FM and AFM configurations are similar. This time, the FM is slightly lower (the energy of the separated FM configuration is 4 meV lower than that of the separated AFM separated configuration, and for the close configuration the FM is only 1 meV lower than the AFM). Again we believe that these small energy differences, which would anyway correspond to Curie temperatures of the order of around 10 to 40 K, are not significant within the uncertainties of the DFT calculation. Our results are in sharp contrast to earlier calculations which predicted the ferromagnetic state to be 200 meV lower than the antiferromagnetic in (Zn,Co)O, corresponding to a ferromagnetic Curie temperature of around 2000 K.

The calculated density of states of the 12.5 % doped ferromagnetic system, with the Co atoms separated, is shown in Figure 2 (b). The structure is similar to that at 6.25 % doping except for a broadening of the Co bands as expected. The total magnetic moment per unit cell is 6.1 $`\mu _B`$ for both close and separated configurations, again close to the ideal ionic value of 3.0 $`\mu _B`$ per ion for high spin Co2+.

Again we have modeled hole doping in our system by removing a Zn atom from the 32 atom unit cell of 12.5 % substituted (Zn,Co)O. Such $`p`$-type doping strongly stabilizes the FM state. In both the separated and close configurations the FM state is now 60 meV lower in energy than the AFM state. The magnetic moment increases to 8 $`\mu _B`$ per unit cell (4 $`\mu _B`$ per Co), up from the value of 6.1 $`\mu _B`$ for the un-doped case. This is consistent with the removal of two minority spin electrons from each supercell. Note however that Mulliken population analysis reveals that this additional magnetic moment in fact resides on the oxygen atoms rather than being localized on the Co ions. The occupation of the Co $`d`$ states is 5 up-spin electrons and 2.4 down-spin electrons in both ferro- and antiferromagnetic cases. (Of course the AFM case has a complementary Co ion with 5 down-spin and 2.4 up-spin electrons.) It is also notable that the minority electrons are distributed approximately evenly between all five $`d`$ orbitals. This indicates that the interaction with the hole states causes strong ligand field effects which overcome to some extent the crystal field splitting into occupied $`e`$ and empty $`t_2`$ minority states.

The densities of states for both the ferro- and antiferromagnetic hole-doped systems are shown in Figure 4. Note that the $`y`$-axis has been expanded compared with those in the earlier figures, so that the Co states occupy most of the range. The two Co ions in each unit cell are plotted separately, one shown by a thick solid line and one by a thick dotted line. In both cases, as expected, the Fermi energy is shifted down relative to the broad oxygen $`2p`$ band compared with the undoped cases. (Since $`E_F`$ is set to 0 eV, this is manifested by a shift up in energy of the bottom of the valence band). We see that the majority electrons on each Co ion hybridize very strongly with the oxygen $`p`$ states, giving a broad band with a width comparable to that of the O $`p`$ band. The increase in hybridization compared with the undoped case is notable. Also striking in comparison with the undoped case is the mixing of the minority spin electrons with the oxygen band. Although the differences between the FM and AFM electronic structures are indeed subtle, the FM arrangement seems to allow for stronger energy-lowering hybridization seen in the slightly broader bandwidth compared with the AFM case. Also the FM arrangement allows a gap opening at the Fermi energy which might contribute to its stabilization. Note however that the gap is vanishingly small, and so any piezoelectric response would be expected to be rather lossy.

In contrast, if the vacancy is created on the anion site (O atom replaced by a $`\mathrm{}`$), the resulting $`n`$-doping stabilizes the AFM state. In the $`n`$-doped separated configuration, the AFM state is now 4 meV lower in energy than the FM, and for the close configuration the AFM state is 1 meV lower than the FM.

### 3.3 ZnO with vacancies

Finally for this section, we investigate the intriguing possibility that a ferromagnetic state could be obtained in a simple oxide solely from interactions between vacancies. First we introduce a single Zn vacancy into our 32 atom unit cell, and initialize our calculation with the two oxygen atoms adjacent to the vacancy polarized either parallel or antiparallel to each other. The two starting conditions converge to different final solutions with magnetizations of 1.8 $`\mu _B`$ and 0.4 $`\mu _B`$ per supercell. A fully antiferromagnetic solution, with total magnetization of 0.0 $`\mu _B`$, is not obtained. The energy of the more spin-polarized solution is lower than that of the less polarized by 100 meV. Next we repeat the calculation with two Zn vacancies. Again two spin-polarized solutions are obtained, one with a magnetization of 2.9 $`\mu _B`$ per unit cell, and the other with 0.6 $`\mu _B`$ per supercell, and again the more spin-polarized solution is lower in energy by 100 meV per supercell. Although we cannot guarantee the absence of other (possibly AFM) minima, our results do suggest that solutions with larger spin polarization have lower energy in such vacancy-doped systems. Note however that the vacancy concentrations in both cases studied here are much larger than realistic experimental values.

## 4 Summary and future work

Our results suggest that, in contrast to earlier predictions, robust ferromagnetism will only be obtained in transition metal doped ZnO if $`p`$-type carriers are also included. The method that we employed computationally, namely imposing a high concentration of Zn vacancies, is clearly unfeasible experimentally. In fact, $`p`$-type ZnO is notoriously difficult to realize, although there have been successes reported using co-doping techniques . In this final section we propose that doping with Cu should be a feasible way of making ZnO $`p`$-type. A relativistic Cu pseudopotential, generated from a $`4s^1`$ $`3d^{10}`$ ground state with $`r_c`$s of 2.1 a.u. for each orbital and partial non-linear core corrections was used. A double zeta plus polarization basis for $`4s`$ and $`4p`$ orbitals, and triple zeta plus polarization for $`3d`$, with confinement radii of 7.0, 7.0 and 6.5 a.u., gave identical lattice constants, bulk modulus and band structure for bulk Cu to those of plane wave and ultra-soft pseudopotential calculations.

We performed a total energy calculation for a 32 atom unit cell in which one Zn atom was replaced by a Cu atom. Mulliken population analysis indicated a total valence charge on the Cu atom of 10.3, compared to the ideal values of 10 for Cu+ or 9 for Cu2+. This suggests that the Cu is adopting close to a +1 ionization state when it substitutes for a Zn2+ ion, indicative of $`p`$-type doping. Figure 5 shows the total density of states for the system, with the Cu $`3d`$ partial density of states highlighted. Note that the “acceptor” state above the Fermi energy is broader than that seen in a protoptypical $`p`$-type semiconductor band structure because the dopant concentration considered here is much higher. It is clear that the up-spin Cu states are completely filled, as expected, with the down-spin states almost filled, giving a half-metallic band structure. As a result of the half-metallicity, the magnetic moment corresponds to an integer number of Bohr magnetons and is equal to 1 $`\mu _B`$. About half of the moment is carried in the Cu $`3d`$ states (the Mulliken distribution of the Cu charge between its atomic orbitals is 3$`d_{}^{5.0}`$ 3$`d_{}^{4.5}`$ 4$`s_{}^{0.177}`$ 4$`s_{}^{0.175}`$), with the remainder delocalized across its oxygen nearest neighbors. Note that these results were obtained within the LSDA, and more detailed studies using beyond-LDA methods are ongoing.

Finally, we calculate the effect of simultaneously doping with both Co and Cu, in the expectation that the $`p`$-type doping from the Cu will induce ferromagnetic interactions between the Co ions. We find this indeed to be the case. When two separated Co ions are included in a 32 atom unit cell with a single Cu ion (placed as far as possible from the Co ions) we obtain a ferromagnetic ground state which is over 80 meV lower in energy than the corresponding antiferromagnetic state. Note that there has been a recent experimental report of Cu-doping inducing ferromagnetism with a Curie temperature of 550K in otherwise paramagnetic Fe-doped ZnO. The authors attribute the ferromagnetism to the presence of Cu+ ions (observed by x-ray absorption spectroscopy), although in this case Hall effect measurements indicate that the sample is strongly $`n`$-type.

In conclusion, our density functional theory calculations indicate that ferromagnetism can indeed be obtained by substituting Zn in ZnO with either Co or Mn, but that it will only occur in the presence of simultaneous $`p`$-doping. We also propose a realistic scheme - the incorporation of Cu+ ions on the Zn sites - for achieving the $`p`$-doping. Although our results are encouraging for the production of ZnO-based ferromagnets, they do not augur well for straightforward production of a ZnO-based magnetic piezoelectric, since the additional carriers required to stabilize the ferromagnetic state will be detrimental to the piezoelectricity.

## 5 Acknowledgments

NAS thanks David Clarke and Ram Seshadri for disucssions regarding suitable possible dopants for creating $`p`$-type ZnO. This work was supported by the Department of Energy, grant number DE-FG03-02ER45986, and made use of MRL central facilities, supported by the the National Science Foundation under the Award No. DMR00-80034. NAS thanks the Earth Sciences Department at Cambridge University for their hospitality during the sabbatical leave in which the calculations were performed.