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# Effect of strain-induced electronic topological transitions on the superconducting properties of La2-xSrxCuO4 thin films

## 1 Introduction

The application of high pressure to high-$`T_c`$ cuprate superconductors (HTS) is known to modify remarkably the superconducting properties of these materials Wijngaarden:99 . In particular, it was shown by Gao *et al.* Gao:94  that quasi-hydrostatic pressure can increase the critical temperature of HgBa2Ca2Cu3O8+δ up to about 164 K. Such a record has been very recently challenged, by achieving $`T_c=117`$ K in C60 single crystals, where an expansion of the crystalline lattice was realized via the intercalation of CHCl3 and CHBr3 (chemical pressure) Schoen:01 . Even more promising is the possibility of increasing $`T_c`$ in HTS thin films via the anisotropic strain induced by epitaxial growth on mismatching substrates. The effect of tensile and compressive epitaxial strains on the transport properties has been investigated. This research has been mostly focused on the La2-xSrxCuO4 (LSCO) compound because in this system the hole concentration is well controlled over an exceptionally wide range, and mostly determined by the Sr content (together with small oxygen non-stoichiometry). Using SrLaAlO4 (SLAO) substrates (with in-plane lattice spacing $`a=3.755`$ Å), epitaxial LSCO films ($`a=3.777`$ Å) have been grown which were in-plane compressively strained Trofimov:94 . Critical temperatures as high as 49 K have been obtained in slightly underdoped La2-xSrxCuO4 with $`x=0.11`$ Locquet:98 , and $`T_c=44`$ K in the same compound, at optimal doping ($`x=0.15`$) Sato:97 . Recently, it has been shown that a compressive epitaxial strain can induce an insulator-superconductor transition in undoped or slightly doped La2CuO4 films Si:01 . Such an epitaxial-strain-induced transition is a further dramatic demonstration of the significance of strain in HTS materials.

Different mechanisms have been proposed to explain the dependence of $`T_c`$ on lattice strain Sato:00 ; Chen:00 ; Bianconi:00 . A simple explanation is based on the possible dependence on strain of the oxygen excess in the LSCO structure. However, it has been shown in Ref. Si:99  that this cannot be the only explanation. There is now a general agreement that a key to understanding the relationship between epitaxial strain and superconducting properties is the microstrain associated to certain parameters describing the fine structure of the LSCO cell. Locquet *et al.* Locquet:98  have recently suggested that the most relevant microparameter is the distance between the Cu ions in the CuO2 planes and the apical oxygen.

A phenomenological model accounting for the role of the apical distance has been developed in Ref. Cermelli:01 ; this model, which accounts also for other microparameters, is based on a Ginzburg-Landau approach. Needless to say, no phenomenological model could by itself clarify the physical mechanism connecting microstrains and superconducting properties. Yet, in our opinion, a result of Ref. Cermelli:01  offers a clue for a possible explanation: we refer to the prediction, compatible with the available experimental data for LSCO, that the critical temperature is a nonlinear function of the epitaxial strain $`\epsilon _{\mathrm{epi}}`$ in the experimentally accessible range $`0.006\epsilon _{\mathrm{epi}}0.006`$. This prediction is directly reminiscent, for reasons that we now detail, of a general prediction of the theory of electronic topological transitions (ETT) Varlamov:89 ; Blanter:94 ; Markiewicz:97 .

The effect of an ETT on the superconducting properties of quasi-2D systems, such as HTS materials, has attracted renewed interest Onufrieva:99a ; Onufrieva:99b . It is known that optimally-doped HTS materials are in the proximity of an ETT from a hole-like to an electron-like Fermi surface; in the case of LSCO, angle-resolved photoemission spectroscopy (ARPES) has shown that such a transition occurs for $`x0.2`$ (slightly overdoped samples) Ino:01 . Now, an ETT can be driven, in addition to doping, by a number of different external agents, such as impurity concentration, hydrostatic pressure and, as we here surmise, anisotropic strain. In Ref. Angilella:01 ; Angilella:02 , the dependence of the critical temperature $`T_c`$ on the parameter $`z`$ measuring the deviation of the chemical potential from the ETT was studied, and found to be nonmonotonic. In this paper, we propose that the physical mechanism at the origin of the change in the critical temperature in LSCO films under epitaxial strain is an ETT, driven by microstructural deformations. Furthermore, we show that the nonmonotonic behavior, predicted in the ETT scenario, is in agreement with the behavior foreseen by the phenomenological model of Ref. Cermelli:01 .

The outline of the paper is as follows. After a brief review of the Ginzburg-Landau phenomenological model of Ref. Cermelli:01 , relating $`T_c`$ to the epitaxial strain $`\epsilon _{\mathrm{epi}}`$ (Sec. 2), we introduce a generic microscopic model for a superconducting electron system on a square lattice, close to an ETT (Sec. 3). Our numerical results are presented in Sec. 4, where a nonmonotonic dependence for $`T_c`$ as a function of hole doping and band structure is recognized, in agreement with the phenomenological model of Sec. 2. Conclusions and directions for future work are the subject of Sec. 5.

## 2 Phenomenological model

Experimental data show that, in high-$`T_c`$ materials such as YBCO and LSCO, the critical temperature has a parabolic dependence on applied hydrostatic pressure: as pressure increases, so does $`T_c`$ until it reaches a maximum, after which it decreases Wijngaarden:99 . Different trends have also been recorded (notably, in orthorhombic YBCO) for $`T_c`$ as a function of uniaxial strain Welp:92 ; Budko:92 . These have been interpreted as evidence for the importance of the internal strains, especially in non-tetragonal compounds Pickett:97 . Moreover, the role of oxygen relaxation processes in establishing hysteresis loops in the pressure-temperature history of YBCO has been emphasized Tissen:99 . On the other hand, such subtleties in the pressure dependence of $`T_c`$ can be neglected in tetragonal LSCO Yamada:92 , whose hole content is mainly determined by the amount of doping Sr. Therefore, LSCO in the tetragonal phase is an ideal candidate to study the dependence of $`T_c`$ on applied pressure, without (much of) the complication arising from pressure-induced charge rearrangements.

Here, we show that a nonmonotonic dependence of $`T_c`$ on applied pressure is predicted by a modified Ginzburg-Landau model, which takes into account the dependence of $`T_c`$ on the lengths of the apical and planar Cu–O bonds. This model has been first introduced for application to LSCO films under epitaxial strain Cermelli:01 . Remarkably, the predicted behavior of these films is similar: for an increasing, *compressive* epitaxial strain, the critical temperature rises to a maximum, then it decreases.

Tetragonal LSCO has a perovskite lattice structure, with the Cu atoms in octahedral coordination with the O atoms. We denote by (Cu–O)a and (Cu–O)b the Cu–O distances in the $`ab`$ plane (*viz.,* the half-diagonals of the Cu–O octahedron in that atomic plane), and by (Cu–O)api the apical distance (*viz.,* the half-diagonal of the Cu–O octahedron in the direction of the $`c`$ axis). We also introduce the *microscopic strain measures*

$`p_a`$ $`:=`$ $`{\displaystyle \frac{\text{(Cu–O)}^a\text{(Cu–O)}_0^a}{\text{(Cu–O)}_0^a}},`$ (1a)
$`p_b`$ $`:=`$ $`{\displaystyle \frac{\text{(Cu–O)}^b\text{(Cu–O)}_0^b}{\text{(Cu–O)}_0^b}},`$ (1b)
$`p_{\mathrm{api}}`$ $`:=`$ $`{\displaystyle \frac{\text{(Cu–O)}^{\mathrm{api}}\text{(Cu–O)}_0^{\mathrm{api}}}{\text{(Cu–O)}_0^{\mathrm{api}}}},`$ (1c)
where $`\text{(Cu–O)}_0^a`$, $`\text{(Cu–O)}_0^b`$, and $`\text{(Cu–O)}_0^{\mathrm{api}}`$ are reference values for the corresponding interatomic distances. We let $`𝜺`$ denote the *macroscopic strain tensor,* with components $`\epsilon _{aa}`$, $`\epsilon _{bb}`$, etc.: $`𝜺`$ measures the overall strain of the unit cell, whereas the microscopic strains measure relative changes in the interatomic distances within the cell.

For $`\phi `$ the superelectron density, we write the Ginzburg-Landau free energy as

$$G=G_0(T,𝜺)+a_0\alpha (T,p_a,p_b,p_{\mathrm{api}})\phi ^2+b_0\phi ^4,$$
(2)
where $`a_0,b_0>0`$ are constants, and the function $`\alpha `$ accounts for the dependence of the critical temperature on the Cu–O distances. To fix the ideas, we assume a quadratic dependence, in the form

$`\alpha (T,p_a,p_b,p_{\mathrm{api}})`$ $`=`$ $`TT_c^0\lambda _1(p_a+p_b)\mu _1(p_a^2+p_b^2)`$ (3)
$`\lambda _2p_{\mathrm{api}}\mu _2p_{\mathrm{api}}^2\sigma (p_a+p_b)p_{\mathrm{api}}.`$
As is well known, the vanishing of $`\alpha `$ determines the critical temperature:

$`T_c`$ $`=`$ $`T_c^0+\lambda _1(p_a+p_b)+\mu _1(p_a^2+p_b^2)`$ (4)
$`+\lambda _2p_{\mathrm{api}}+\mu _2p_{\mathrm{api}}^2+\sigma (p_a+p_b)p_{\mathrm{api}}.`$
We estimate the phenomenological coefficients $`\lambda _i`$, $`\mu _i`$ and $`\sigma `$ from the available experimental data for LSCO under strain. Our procedure consists of two steps: (i) we determine how the microstrains $`(p_a,p_b,p_{\mathrm{api}})`$ depend on the macroscopic strain $`𝜺`$; (ii) we express the critical temperature in Eq. (4) as a function of the strain $`𝜺`$ and fit the resulting expression to the available data on strain and $`T_c`$.

Step (i) has been performed in Ref. Cermelli:01 , on the basis of the experimental findings of Locquet *et al.* Locquet:98a  for the variation of the interatomic distances in epitaxially strained thin films of LSCO. In the tetragonal phase, it is reasonable to assume that $`p_a=\epsilon _{aa}`$, $`p_b=\epsilon _{bb}`$, but the experimental data in Ref. Locquet:98a  show that $`p_{\mathrm{api}}`$ is a highly nonlinear function of the principal strains $`(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})`$. The actual analytical expression for $`p_{\mathrm{api}}=\stackrel{~}{p}_{\mathrm{api}}(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})`$, interpolating the data in Ref. Locquet:98a , has been determined in Ref. Cermelli:01 .

Step (ii) corresponds to substituting into Eq. (4) the expressions for $`(p_a,p_b,p_{\mathrm{api}})`$ in terms of $`(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})`$. The result is an expression of the form

$`T_c`$ $`=`$ $`\stackrel{~}{T}_c(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})`$ (5)
$`=`$ $`T_c^0+\lambda _1(\epsilon _{aa}+\epsilon _{bb})+\mu _1(\epsilon _{aa}^2+\epsilon _{bb}^2)`$
$`+\lambda _2\stackrel{~}{p}_{\mathrm{api}}(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})+\mu _2\stackrel{~}{p}_{\mathrm{api}}^2(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc})`$
$`+\sigma (\epsilon _{aa}+\epsilon _{bb})\stackrel{~}{p}_{\mathrm{api}}(\epsilon _{aa},\epsilon _{bb},\epsilon _{cc}),`$
which still contains the unknown coefficients $`\lambda _i`$, $`\mu _i`$, and $`\sigma `$. These parameters may be determined by fitting the expression (5) to the experimental data on the dependence of the critical temperature under strain Cermelli:01 . Using the data in Ref. Locquet:98 ; Welp:92 ; Locquet:98a ; Budko:92 ; Chen:91 , we obtain the values listed in Table 1.

###### Remark 1

At first order in $`(p_a,p_b,p_{\mathrm{api}})`$, only the linear terms are important, and the expression (4) reduces to

$$T_cT_c^0+[4(p_a+p_b)+5p_{\mathrm{api}}]\times 10^3,$$
(6)
which shows that the critical temperature increases with the size of the Cu–O octahedron, and is nearly isotropic in the horizontal and vertical microstrains.

###### Remark 2

More importantly, for $`p_{\mathrm{api}}`$ fixed, the critical temperature reaches a maximum in correspondence of a given horizontal microstrain $`p_a=p_b=p_a^{\mathrm{max}}`$, and then it starts decreasing (Fig. 1). A completely analogous behavior takes place for $`p_a`$ and $`p_b`$ fixed: the critical temperature reaches a maximum at a given apical microstrain $`p_{\mathrm{api}}=p_{\mathrm{api}}^{\mathrm{max}}`$ (Fig. 2).

###### Remark 3

Under epitaxial strain, $`\epsilon _{aa}=\epsilon _{bb}=\epsilon _{\mathrm{epi}}`$, and $`\epsilon _{cc}=2(c_{13}/c_{33})\epsilon _{\mathrm{epi}}`$ ($`c_{13}`$ and $`c_{33}`$ are components of the constant elasticity tensor of the film Cermelli:01 ), so that the critical temperature in (5) is a function of the epitaxial strain $`\epsilon _{\mathrm{epi}}`$ only. This function is plotted in Fig. 3. Note that $`T_c`$ is monotonically decreasing in the experimentally accessible range $`0.006\epsilon _{\mathrm{epi}}0.006`$, but shows a sharp maximum just below the lower bound of this interval: the predicted values of the maximum $`T_c`$ are not very far from the experimentally accessible interval, where the quadratic approximation in (4) may still be expected to hold. Thus, the prediction of the phenomenological model seems reasonable.

###### Remark 4

Under an applied hydrostatic pressure $`P`$, we have

$`\epsilon _{aa}=\epsilon _{bb}`$ $`=`$ $`{\displaystyle \frac{(c_{33}+c_{13})P}{c_{11}c_{33}2c_{13}^2+c_{12}c_{33}}},`$ (7a)
$`\epsilon _{cc}`$ $`=`$ $`{\displaystyle \frac{(c_{11}2c_{13}+c_{12})P}{c_{11}c_{33}2c_{13}^2+c_{12}c_{33}}},`$ (7b)
and the remaining strain components vanish. The critical temperature in (5) becomes a function of the applied pressure. This function is plotted in Fig. 4, which displays the characteristic maximum of $`T_c`$ versus pressure, as observed experimentally Wijngaarden:99 . Note that the numerical agreement with experimental data in this case is poorer than for epitaxial strain.

###### Remark 5

For small strains, an approximate phenomenological expression for $`T_c`$ as a function of the applied strain, widely used in the literature, is

$$T_c=T_c^0+A(\epsilon _{aa}+\epsilon _{bb})+B\epsilon _{cc},$$
(8)
where, for LSCO, $`A=284`$ K and $`B=851`$ K (notably, $`A<0`$, $`B>0`$). The latter expression may be viewed as a linear approximation to (5), with $`A=\frac{T_c}{\epsilon _{aa}}|_0=\frac{T_c}{\epsilon _{bb}}|_0`$, and $`B=\frac{T_c}{\epsilon _{cc}}|_0`$.

Therefore, the critical temperature is a *decreasing* function of the horizontal macroscopic strain, which seems to be in contradiction with the fact that, in Eq. (4), $`T_c`$ is an *increasing* function of the horizontal microstrains $`p_a`$ and $`p_b`$ (recall in fact that $`p_a=\epsilon _{aa}`$, $`p_b=\epsilon _{bb}`$). This may be explained by noting that the apical microstrain $`p_{\mathrm{api}}`$ is a very fast decreasing function of the horizontal strain $`(\epsilon _{aa},\epsilon _{bb})`$ Cermelli:01 , and it prevails quantitatively in Eq. (4) over the horizontal microstrains. Thus, according to Eq. (4), the observed decrease of the critical temperature under uniaxial horizontal strain (as measured by the negative $`A`$) seems to be essentially due to the accompanying decrease of the apical distance.

## 3 Microscopic model

We start by considering the following Hubbard-like Hamiltonian for an interacting electron system on a 2D square lattice Fehrenbacher:95

$$H=\underset{𝐤\sigma }{}\xi _𝐤c_{𝐤\sigma }^{}c_{𝐤\sigma }+\frac{1}{N}\underset{\mathrm{𝐤𝐤}^{}}{}V_{\mathrm{𝐤𝐤}^{}}c_𝐤^{}c_𝐤^{}c_𝐤^{}c_𝐤^{}.$$
(9)
Here, $`c_{𝐤\sigma }^{}`$ ($`c_{𝐤\sigma }`$) is a creation (annihilation) operator for an electron state with wavevector $`𝐤`$ and spin projection $`\sigma \{,\}`$, $`N`$ is the number of lattice sites, and the sums are restricted to the first Brillouin zone (1BZ). We assume the electron-electron interaction in the separable form $`V_{\mathrm{𝐤𝐤}^{}}=\lambda g_𝐤g_𝐤^{}`$, where $`g_𝐤=\frac{1}{2}(\mathrm{cos}k_x\mathrm{cos}k_y)`$ is the lowest-order $`d`$-wave lattice harmonic for a square lattice, and $`\lambda `$ a phenomenological coupling constant ($`\lambda <0`$).

Detailed band structure calculations Andersen:95  as well as ARPES Shen:95  suggest that a tight-binding approximation for the dispersion relation $`\xi _𝐤`$ of most high-$`T_c`$ cuprates should retain at least nearest (NN, $`t`$) and next-nearest neighbors (NNN, $`t^{}`$) hopping. We then assume the following rigid band-dispersion relation for LSCO:

$$\xi _𝐤=2t(\mathrm{cos}k_x+\mathrm{cos}k_y)+4t^{}\mathrm{cos}k_x\mathrm{cos}k_y\mu ,$$
(10)
where $`\mu `$ denotes the chemical potential, and the components of the wavevector $`𝐤`$ are measured in units of the inverse lattice spacing. In order to have a flat minimum in $`\xi _𝐤`$ around the $`\mathrm{\Gamma }`$ point, as observed experimentally Shen:95 , the condition $`0<r<\frac{1}{2}`$ must be fulfilled. A nonzero value of the hopping ratio $`r=t^{}/t`$ destroys perfect nesting at $`\mu =0`$ as well as the electron-hole symmetry, and is known to stabilize superconductivity against other possible low-energy instabilities Alvarez:98 .

As the chemical potential $`\mu `$ in Eq. (10) varies from the bottom, $`\epsilon _{}=4t(1r)`$, to the top of the band, $`\epsilon _{}=4t(1+r)`$, the Fermi line $`\xi _𝐤=0`$ evolves from an electron-like contour, closed around the $`\mathrm{\Gamma }`$ point, to a hole-like contour, whose continuation into higher Brillouin zones closes around the $`M=(\pi ,\pi )`$ point (see also Fig. 7 below). In doing so, an ETT is traversed at $`\mu =\epsilon _c=4t^{}`$, where the Fermi line touches the zone boundaries.

It is worth emphasizing that the assumed $`d`$-wave momentum dependence of the potential energy correlates in a nontrivial way with the behaviour of the Fermi line close to the ETT. Indeed, the above choice for the pairing potential yields a gap energy $`\mathrm{\Delta }_𝐤g_𝐤`$, with maximum amplitudes occurring at $`X=(0,\pi )`$ (and symmetry related points), *i.e.* exactly at the ETT. Moreover, this is where the shape of the Fermi line is most sensible to changes in the hopping ratio $`r`$ Hlubina:95 . Therefore, a deformation of the Fermi line induces a change of the phase space effectively probed by the electron-electron interaction Hodges:71 . This is particularly relevant in the case of anisotropic pairing with $`d`$-wave symmetry, such as that mediated by the exchange of antiferromagnetic spin density wave Millis:90  or charge density wave fluctuations Perali:96 , as well as in the case of $`d`$-wave pairing enhanced by interlayer pair-tunneling Chakravarty:93 ; Angilella:99 .

An ETT gives rise to anomalous behaviors in the normal as well as in the superconducting properties of the electron system, as a function of the distance $`z=\mu \epsilon _c`$ from the ETT Varlamov:89 ; Blanter:94 ; Markiewicz:97 . At variance with the 3D case, a 2D superconductor close to an ETT is characterized by a nonmonotonic dependence of $`T_c`$ on $`z`$, as observed experimentally as a function of doping Zhang:93 , or hydrostatic pressure Wijngaarden:99 . Such a result has been recently rederived analytically Angilella:01 ; Angilella:02 . Moreover, one finds that $`T_c`$ at optimal doping (*i.e.,* near the ETT) correlates directly with the hopping ratio $`r`$, both for an $`s`$\- and for a $`d`$-wave superconductor Angilella:01 ; Angilella:02 , as is exctracted from band structure calculations for several hole-doped high-$`T_c`$ cuprates Pavarini:01 .

The effects of the proximity to an ETT in the normal state are more difficult to be detected. For example, it is well known that the presence of an ETT at $`T=0`$ gives rise to a peak in the thermoelectric power of a metal as well as to minima in the voltage-current characteristic of a tunnel junction Varlamov:89 . However, the increase of temperature is expected to smear such effects. On the other hand, the sign change of the Hall resistivity $`R_\mathrm{H}`$ in the cuprates as a function of doping Tamasaku:94  (see also Ref. Locquet:96  for measurements of $`R_\mathrm{H}`$ in LSCO thin films) has been related to the presence of a Van Hove singularity in the single-particle spectrum of LSCO Avella:98  (see also Ref. Markiewicz:97  for a review). Indeed, it has been shown that the sign of the Hall conductivity correlates with $`\mathrm{ln}T_c/\mathrm{ln}\mu `$ Aronov:95 , which in particular implies a sign change at optimal doping, *i.e.* near the ETT.

In order to understand the nonmonotonic dependence of the critical temperature $`T_c`$ as a function of lattice strain, we argue that a strain-induced deformation of the lattice varies the parameters in Eq. (10), so that $`T_c`$ attains its optimal value close to the ETT. To this aim, one has to recognize that applied pressure (hydrostatic pressure or anisotropic stress) can in principle modify all the parameters in the model, so that several contributions to the overall pressure dependence of $`T_c`$ can be identified Angilella:96 . In particular, pressure is expected to modify the overall hole doping level $`\delta `$. Moreover, an intrinsic source of variation for $`T_c`$ is expected to come from the dependence of the hopping parameters as well as of the coupling constant on the lattice spacings. In Ref. Angilella:96 , a phenomenological dependence of the hopping parameters as well as the coupling constant on hydrostatic pressure has been assumed Angilella:96 . Here, we restrict to the case $`\delta =\text{const}`$, and argue that the main parameter driving the deformation of the Fermi line in the case of in-plane epitaxial strain be the hopping ratio $`r`$.

## 4 Numerical results and discussion

A standard mean-field approximation of Eq. (9) yields the BCS gap equation Fehrenbacher:95 ; Angilella:96 :

$$\mathrm{\Delta }_𝐤=\frac{1}{N}\underset{𝐤^{}}{}V_{\mathrm{𝐤𝐤}^{}}\chi _𝐤^{}\mathrm{\Delta }_𝐤^{},$$
(11)
where $`\mathrm{\Delta }_𝐤\mathrm{\Delta }g_𝐤`$ is the gap energy, $`\chi _𝐤=(2E_𝐤)^1\mathrm{tanh}(\frac{1}{2}\beta E_𝐤)`$ the pair susceptibility, $`E_𝐤=\sqrt{\xi _𝐤^2+\mathrm{\Delta }_𝐤^2}`$ the upper branch of the superconducting excitation spectrum, and $`\beta =(k_\mathrm{B}T)^1`$ the inverse temperature. Eq. (11) must be supplemented by the equation defining the band filling $`n`$, or equivalently the hole doping $`\delta =1n`$,

$$n=12\underset{𝐤}{}\xi _𝐤\chi _𝐤.$$
(12)
At $`T=T_c`$, $`\mathrm{\Delta }0`$, and Eq. (11) can be linearized as

$$1+\lambda \frac{1}{N}\underset{𝐤}{}g_𝐤^2\chi _𝐤^c=0,$$
(13)
where $`\chi _𝐤^c=(2\xi _𝐤)^1\mathrm{tanh}(\beta _c\xi _𝐤/2)`$. Eqs. (13) and (12) can be solved self-consistently for the critical temperature $`T_c`$ and the chemical potential $`\mu `$, at fixed hole content $`\delta `$, for a given hopping ratio $`r`$.

Figs. 5 and 6 show our numerical results for $`T_c`$ as a function of $`\delta `$, for fixed values of the hopping ratio $`r`$ in the meaningful range $`0÷0.5`$, and for $`T_c`$ as a function of $`r`$, for fixed hole content $`\delta `$, respectively ($`t=0.4`$ eV, $`\lambda =0.45`$ eV, yielding an optimal $`T_c40`$ K at $`\delta 0.15`$ for $`r0.2`$, as observed experimentally in LSCO).

In Fig. 5, each curve corresponds to a given band dispersion relation, Eq. (10), fixed by a constant value of the hopping ratio $`r`$. The topology of the Fermi line $`\xi _𝐤=0`$ evolves from a hole-like to an electron-like contour as $`\delta `$ increases ($`\mu `$ decreases), as depicted in Fig. 7 (left). Here, the ETT is driven by a variation of the hole content $`\delta `$, which in turn implies a change in chemical potential $`\mu `$, through Eq. (12). For a given band structure ($`r=\mathrm{const}`$), one recognizes the typical bell-shaped dependence of $`T_c`$ on doping, as observed experimentally Zhang:93 ; Wijngaarden:99 . A maximum in $`T_c`$ is found close, though not exactly at, the ETT Angilella:01 ; Angilella:02 .

On the other hand, epitaxial strain in thin films may realize the conditions assumed in Fig. 6, *viz.* a modification of the lattice spacings induce a variation of the hopping parameters in Eq. (10), and therefore in the hopping ratio $`r`$. Here, we assume that we can neglect the strain dependence of the NN hopping parameter $`t`$, mainly fixing the scale for $`T_c`$, compared to that of the NNN hopping parameter $`t^{}`$, whose value determines the actual shape of the Fermi line at the ETT. Indeed, within the extended Hückel theory Hoffmann:63 , the hopping parameters $`t`$ an $`t^{}`$ can be roughly approximated by the overlap integrals between NN Cu $`3d_{x^2y^2}`$ and O $`2p_x`$ orbitals, and NNN O $`2p_x`$ and O $`2p_y`$ orbitals, respectively (see Fig. 1 in Ref. Pavarini:01 ). Due to the weaker overlap of the latter two orbitals, it is to be expected that for moderate strain $`t^{}`$ increases much faster than $`t`$ as the CuO2 unit cell is compressed, provided that the tetragonal symmetry of the lattice is preserved Angilella:96 . We can also neglect the strain dependence of the hole content $`\delta `$, which in the case of LSCO close to optimal doping is known to be weakly dependent on hydrostatic pressure Murayama:91 . On the other hand, our main conclusions should not be affected by a strain-dependent coupling constant $`\lambda `$ (see, however, Ref. Angilella:96 ).

Fig. 6 displays our numerical results for $`T_c`$ as a function of the hopping ratio $`r=t^{}/t`$. Each curve corresponds to a constant value of the hole doping $`\delta `$. Assuming an approximately linear dependence of the hopping ratio $`r`$ on the in-plain microscopic strain $`\epsilon _{aa}=\epsilon _{bb}`$, and neglecting the strain dependence of all other parameters, one recovers a nonmonotonic dependence of $`T_c`$ on strain, as observed experimentally, in agreement with the phenomenological model of Sec. 2. In particular, the maximum in $`T_c`$ is attained close to the ETT. At variance with the case considered in Fig. 5, the topology change of the Fermi line at fixed hole doping is here driven by a strain-induced variation of the band parameters (Fig. 7, right). One also recovers the direct correlation between the critical temperature at optimal doping for each curve, $`T_c^{\mathrm{max}}`$, and the hopping ratio $`r`$ (Fig. 6, dashed line), as analytically found in Ref. Angilella:01 ; Angilella:02 , and observed experimentally for many high-$`T_c`$ cuprates Pavarini:01 .

## 5 Conclusions

Within a Ginzburg-Landau approach, we have proposed a phenomenological model for the critical temperature $`T_c`$ as a function of microscopic strain $`𝜺`$ in a tetragonal cuprate superconductor. For small strains, the model predicts an increase of $`T_c`$ when the size of the CuO octahedron increases. Such a behavior is rather generic to high-$`T_c`$ superconductors, as has been very recently confirmed by the observed increase of $`T_c`$ up to 117 K in lattice-expanded doped fullerites Schoen:01 .

On the other hand, for fixed in-plane or apical strains, $`T_c`$ displays a nonmonotonic behavior on either apical or in-plain microstrains, respectively. Such a behavior is recovered also for the dependence of $`T_c`$ on hydrostatic pressure $`P`$, in agreement with the $`T_c`$ vs. $`P`$ plots of most cuprate compounds Wijngaarden:99 . Moreover, under epitaxial strain, we find a monotonically decreasing $`T_c`$ in the experimentally accessible range $`0.006\epsilon _{\mathrm{epi}}0.006`$, with a sharp maximum just below the lower bound of the mentioned range, in good qualitative and quantitative agreement with the experimental results for epitaxially strained LSCO Locquet:98 ; Locquet:98a .

From a microscopic point of view, a nonmonotonic strain dependence of the critical temperature in the high-$`T_c`$ cuprates has been interpreted as due to the proximity to an electronic topological transition (ETT). The quasi-2D band structure generic to cuprates implies a topology change of the Fermi line $`\xi _𝐤=0`$, evolving from a hole-like to an electron-like contour in the 1BZ. A variation (in the most general sense of variational calculus) of the band-dispersion $`\xi _𝐤`$ induces a change in various observable properties, such as $`T_c`$ (thus, a *functional* of $`\xi _𝐤`$), with a maximum occurring at, or close to, the ETT.

Assuming a tight-binding parametrization of the band structure, one way to ‘vary’ $`\xi _𝐤`$ is that of changing the hole content. Physically, this is what is most commonly realized by doping in the experiments, and what has been usually considered in the theoretical literature Onufrieva:99a ; Onufrieva:99b . Such a situation corresponds to the assumption of a *rigid* band, namely an electronic band whose structure does not depend on its filling.

Here, we considered another class of ‘variations’ of $`\xi _𝐤`$, *i.e.* a change in the band parameters, at fixed hole content. A modification of the in-plane band parameters can be induced by in-plane epitaxial strain, through a change in the lattice spacings, without perturbing the tetragonal symmetry of the lattice. The idea of an ETT driven by a modification of the band structure, at fixed hole content, as contrasted to an ETT induced by doping or hydrostatic pressure for a rigid band, is particularly relevant for LSCO, where the hole content is known to be practically independent of pressure Murayama:91 .

Thus, a numerical analysis of a minimal microscopic model for $`d`$-wave superconductivity close to an ETT allowed us to recover a nonmonotonic dependence of $`T_c`$ on the hopping ratio $`r`$, measuring the distortion of the electronic band under in-plane epitaxial strain. At constant doping, a variation of $`r`$ modifies the topology of the Fermi line and drives an electronic topological transition, with $`T_c`$ attaining the maximum value close to the ETT. Such a result enables us to justify, from a microscopic point of view, the proposed phenomenological model for $`T_c`$ as a function of microstrain in the cuprates.

###### Acknowledgements.

G.G.N.A. acknowledges partial support from the E.U. through the F.S.E. Program. P.C. and P.P.G. acknowledge partial support from the M.U.R.S.T. through Progetto Cofinanziato 2000 “Modelli Matematici per la Scienza dei Materiali”; from the E.U. through the TMR Contract FMRX-CT98-0229 “Phase Transitions in Crystalline Solids”; and from the GNFM (INDAM), Contract “Effetti della deformazione sulla temperatura critica dei superconduttori.”


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# Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains

## I Introduction

Photoluminescent conjugated polymer poly-(para)phenylenevinylene (PPV) is one of the most promising candidates for the optoelectronic devices of the next generation, such as light-emitting diodes,  and lasers.  Because of their quasi one-dimensional character, the electrons(e) and holes(h) in conjugated polymers have a high recombination probability, leading to their large photoluminescence (PL) efficiency.  However, in electroluminescence experiments, a significant fraction of the e-h recombination events lead to the formation of triplet excitons, which are nonluminescent.  In addition, it is believed that through various other processes such as intersystem crossing,  and fission,  the singlet excitons in these materials transform into the triplet ones. Therefore, in order to fully characterize the PL properties of conjugated polymers such as PPV, a thorough understanding of their triplet excited states is required. A good understanding of the triplet states is fruitful from another vantage point as well. The energy difference between the triplet and singlet states defines the exchange energy, and consequently, quantifies the strength of e-e correlations in the system. Therefore, a deeper understanding of the triplet states will also enhance our understanding of electron correlation effects in conjugated polymers. Recently Österbacka et al.,  Romanovskii et al.,  and Monkman et al.  have measured the energies of the first singlet ($`S_1`$) and triplet ($`T_1`$) excited states of various conjugated polymers. Triplet excited states with energies higher than $`T_1`$ are frequently probed through the photoinduced absorption (PA) spectroscopy in the triplet manifold.  In these experiments first the $`T_1`$ is populated, and then the optical transitions are induced to higher-energy triplet states. Assuming a planar configuration for oligo-PPVs corresponding to symmetry group $`C_{2h}`$, their one- and two-photon states will belong, respectively, to the $`B_u`$, and the $`A_g`$ irreducible representations. The ground state of these oligomers is $`1^1A_g`$, while $`S_1`$ corresponds to $`1^1B_u`$. In the triplet manifold, $`T_1`$ corresponds to the $`1^3B_u`$ state, while the first state with a strong dipole coupling to $`1^3B_u`$, is called $`m^3A_g`$. Therefore, in the triplet PA spectrum of oligo-PPVs, $`m^3A_g`$ would show up as the first peak, while any higher $`{}_{}{}^{3}A_{g}^{}`$-type states with significant dipole coupling to $`1^3B_u`$, would lead to high energy features in the spectrum. Therefore, through triplet PA spectroscopy, one can probe the triplet two-photon states ($`{}_{}{}^{3}A_{g}^{}`$) of oligo-PPVs. However, so far all the theoretical,  and experimental  investigations of triplet PA in PPVs have focused on the first $`m^3A_g`$ state, providing no information on the higher-energy $`{}_{}{}^{3}A_{g}^{}`$-type states. Considering recent PA measurements of high-energy two-photon states in the singlet manifold ($`{}_{}{}^{1}A_{g}^{}`$) of the PPVs which have yielded a lot of exciting information on the nature of those states , we believe that a similar analysis should be extended to the high-energy $`{}_{}{}^{3}A_{g}^{}`$-type states of this material. Therefore, to fill that that void, we decided to undertake a systematic large-scale correlated calculation of the triplet PA spectrum of oligo-PPVs which will target the high-energy features at the same level of computational accuracy as the $`m^3A_g`$ peak. However, compared to the singlet-$`A_g`$ manifold responsible for the singlet PA , the correlation effects are stronger in the triplet-$`A_g`$ manifold because here, in addition to the orbital excitations, spin excitations are also involved. Therefore, it is mandatory that the correlated calculations employ large basis sets in order to describe the high-energy $`{}_{}{}^{3}A_{g}^{}`$ peaks accurately. Since these are the first calculations of the kind, for the purpose of benchmarking we also performed calculations on a number of other excited states of oligo-PPVs, and compare them to the works of other authors. As a matter of fact our calculations on the triplet PA spectrum indicate the existence of three peaks beyond $`m^3A_g`$ exhibiting rich structure with alternating high and low intensities. We hope that this work will encourage experimental measurements of the high-energy region in the triplet PA spectrum of PPVs, just like similar recent measurements of their singlet PA spectrum.

The remainder of this paper is organized as follows. In section II we briefly describe the correlation approaches used to perform the calculations in the present work. Next in section III we present and discuss the calculated triplet PA spectrum of oligo-PPVs. Finally, in section IV we summarize our conclusions, and discuss possible directions for future work.

## II Methodology

Henceforth any oligomer of PPV containing $`n`$ phenyl rings will be referred to as PPV-$`n`$, making trans-stilbene synonymous with PPV-2. We performed correlated calculations on the oligomers PPV-2 to PPV-5, assuming completely planar geometries and the symmetry group $`C_{2h}`$. From among a variety of model Hamiltonians available,  we chose the Pariser-Parr-Pople (PPP) model for the present calculations, which describes the $`\pi `$-electron dynamics of conjugated systems in terms of a minimal basis set, and a small number of parameters. The PPP Hamiltonian reads

$`H`$ $`=`$ $`{\displaystyle \underset{ij,\sigma }{}}t_{ij}(c_{i\sigma }^{}c_{j\sigma }+c_{j\sigma }^{}c_{i\sigma })+U{\displaystyle \underset{i}{}}n_in_i`$ (2)
$`+{\displaystyle \underset{i<j}{}}V_{ij}(n_i1)(n_j1)`$
where $`ij`$ implies nearest neighbors, $`c_{i\sigma }^{}`$ creates an electron of spin $`\sigma `$ on the $`p_z`$ orbital of carbon atom $`i`$, $`n_{i\sigma }=c_{i\sigma }^{}c_{i\sigma }`$ is the number of electrons with spin $`\sigma `$, and $`n_i=_\sigma n_{i\sigma }`$ is the total number of electrons on atom $`i`$. The parameters $`U`$ and $`V_{ij}`$ are the on–site and long–range Coulomb interactions, respectively, while $`t_{ij}`$ is the nearest-neighbor one-electron hopping matrix element. The Coulomb interactions are parametrized as per Ohno relationship,

$$V_{i,j}=U/\{\kappa _{i,j}(1+0.6117R_{i,j}^2)^{1/2}\}\text{,}$$
(3)
where $`R_{i,j}`$ is the distance (in $`\AA `$) between the sites $`i`$ and $`j`$, and $`\kappa _{i,j}`$ is the dielectric constant to account for screening. Since the results obtained with the PPP Hamiltonian depend substantially on the choice of the Coulomb parameters, we tried two sets: (a) “standard parameters” with $`U=11.13`$ eV and $`\kappa _{i,j}=1.0`$, and (b) “screened parameters” with $`U=8.0`$ eV and $`\kappa _{i,i}=1.0`$, and $`\kappa _{i,j}=2.0`$ with $`ij`$. The screened parameters, originally introduced by Chandross and Mazumdar  in their study of optical absorption in PPV, are known to give better agreement with experiments on excitation energies, possibly by taking interchain screening effects into account. For the nearest-neighbor hopping matrix elements $`t_{ij}`$, we chose $`2.4`$ eV for the phenylene ring, and $`2.2`$ eV and $`2.6`$ eV, respectively, for the single and double bonds of the vinylene linkage. As far as the bond lengths are concerned, in the phenyl rings they were taken to be 1.4 $`\AA `$. In the vinylene linkage the single (double) bond lengths were taken to be 1.54 $`\AA `$ (1.33 $`\AA `$).

Starting with the restricted Hartree-Fock (HF), depending on the size of the oligomer, the electron correlation effects were included either by the quadruple configuration-interaction (QCI) method or by multi-reference singles-doubles configuration-interaction (MRSDCI) approach. Both the approaches are well documented in the literature.  The accuracy of the MRSDCI calculations depends on the choice of the reference configurations, and their number ($`N_{ref}`$). The reference configurations are chosen according to their contribution to the many-particle wave function of the targeted state, while the convergence of our results with respect to $`N_{ref}`$ will be examined in the next section. To reduce the size of the Hamiltonian matrices, we made full use of the spin and the $`C_{2h}`$ point-group symmetry. The triplet PA spectrum was calculated using the oscillator strengths computed under the electric dipole approximation. The finite lifetime of the states was taken into account by means of a linewidth parameter $`\mathrm{\Gamma }`$. Further technical details can be found in our recent work, where we used this symmetry-adapted CI methodology to study the low-lying excited states in phenyl-substituted polyacetylenes.

## III Results and Discussion

The correlation method, $`N_{ref}`$, and the total number of configurations ($`N_{total}`$) involved in the CI calculations of excited states of various oligo-PPVs are detailed in table I. From the sizes of the CI matrices diagonalized it is clear that these calculations were very large scale, and therefore, they must include the influence of electron correlation effects to a very high accuracy. The convergence of our MRSDCI results with respect to $`N_{ref}`$, is demonstrated in Fig. 1. It is clear from the results that good convergence in the excited state energies has been achieved in all the cases by the time fifteen most important configurations ($`N_{ref}=15`$) have been included in the reference space in various MRSDCI calculations, leading us to believe that the excitation energies presented here are accurate to within a few hundredths of an eV, for the given values of PPP parameters.

The noteworthy aspect of the present calculations as compared to those of other authors  is that no MOs have been discarded from the correlated calculations. Lavrentiev et al.,  with the purpose of obtaining results for infinite PPV, performed density-matrix renormalization group calculations in conjunction with a PPP-Hamiltonian-based two-state model consisting of just the highest-occupied and the lowest unoccupied MOs (HOMO and LUMO) of each phenylene and vinylene unit. Thus, e.g., for PPV-5 which has 38 MOs in total, the number of active MOs considered by Lavrentiev et al.  was just 18. Additionally, Lavrentiev et al.  used a different set of PPP parameters as compared to us. Similarly Gartstein et al.  simplified the PPP model to obtain analytical results for the energy of $`1^3B_u`$ state, but only for infinite PPV. Rohlfing et al.  performed first-principles calculations on both the singlet and triplet states of infinite PPV. Beljonne et al.,  performed calculations on the same oligomers of PPV as considered by us, utilizing an intermediate neglect of differential overlap (INDO) model Hamiltonian, also within the framework of the MRSDCI procedure. However, they used only four reference configurations ($`N_{ref}=4`$), and considered single and double excitations from a set of five highest occupied $`\pi `$ orbitals into the five lowest unoccupied $`\pi ^{}`$ orbitals.  Thus, $`N_{ref}`$ as well as the number of active MOs used by Beljonne et al.  is much smaller compared to our calculations. Therefore, to benchmark our computational approach and the choice of PPP Coulomb parameters, we compare our MRSDCI results on various low-lying excited states of PPV-$`n`$ ($`n=2\text{}5`$) to those of other authors and experiments, in table II.

Inspection of table II reveals the following trends: (i) Our MRSDCI excitation energies computed with the screened Coulomb parameters are lower, and in better agreement with the experiments, than those computed with the standard parameters. (ii) For $`E(1^3B_u)`$ our calculations predict complete saturation, in excellent qualitative agreement with the highly-localized picture of the $`1^3B_u`$ state verified recently in the experiment of Österbacka et al.,  reporting that $`1^3B_u`$ was a Frenkel exciton, with a radius of just $`3.2`$ $`\AA `$. However, neither our calculations, nor those of other authors are close to the experimental value of $`E(1^3B_u)1.5`$ eV for the infinite PPV.  (iii) As far as comparison with other authors is concerned, our screened parameter values of $`E(1^1B_u)`$ are in similar agreement with the experiments as those of Beljonne et al.,  while they are somewhat higher than those of Lavrentiev et al.  whose $`E(1^1B_u)`$ for PPV-5 is lower than the experimental value. However, our screened parameter values of $`E(m^3A_g)E(1^3B_u)`$ are consistently in much better agreement with experiments as compared to those of Beljonne et al.  and Lavrentiev et al.  This is very encouraging because, in order to compute the triplet PA spectrum accurately, one needs to have an accurate representation of states in the $`{}_{}{}^{3}A_{g}^{}`$ manifold, starting with the $`m^3A_g`$ state.

To further benchmark our approach, we use $`E(m^3A_g)`$ computed above to obtain a theoretical estimate of the binding energy of the $`1^1B_u`$ exciton. Shimoi and Mazumdar have argued that, because $`m^3A_g`$ state is also an exciton, $`E(m^3A_g)E(1^1B_u)`$ is a good lower-limit estimate, $`E_b(\text{min})`$, for the exciton binding energy.  From our calculations, for PPV-5 one gets $`E_b(\text{min})=0.68(1.7)`$ eV with screened (standard) parameters. Keeping in mind that generally our screened parameter based calculations were in good agreement with the experiments, we take the value $`E_b(\text{min})=0.68`$ eV to be the correct theoretical estimate. Thus our theoretical estimate of $`E_b(\text{min})=0.68`$ eV obtained from PPV-5 is in very good agreement with the experimental value of $`E_b(\text{min})=0.55`$ eV estimated by Österbacka et al.  for infinite PPV.

Next we turn our attention to the main focus of this work—the triplet PA spectrum of oligo-PPVs. The calculated spectrum of PPV-4 is presented in Fig. 2, and of PPV-5 in Fig. 3. The spectra have been computed both with the standard parameters (Figs. 2a and 3a), as well as with the screened parameters (Figs. 2b and 3b). Thus the four presented spectra will help us understand the influence of the following two factors on the triplet PA: (i) the conjugation length (ii) the strength of Coulomb interactions.

The following trends emerge from the spectra presented in Figs. 2 and 3: (i) Irrespective of the Coulomb parameters used, both for PPV-4 and PPV-5 there are four major structures (labeled I, II, III, and IV) of alternating high and low intensities. (ii) Irrespective of the Coulomb parameters, the relative intensities of the high energy peaks (II, III, and IV), as compared to peak I, are increasing with increasing conjugation length (iii) For a given oligomer, the relative intensities of the high-energy peaks, compared to peak I, are higher when computed using screened parameters, as compared to the ones calculated using the standard parameters. Although, standard-parameter-based calculations yield rather small relative intensities for peaks II of PPV-4 and PPV-5, however, the same parameters lead to significant intensities of other high-energy peaks (III and IV). Thus, based upon these results, we arrive at the following conclusions regarding triplet PA in oligo-PPVs: (i) The intensities of peak III and beyond are strong enough to be detected experimentally in rather small oligomers such as PPV-4 and PPV-5. (ii) The intensity of peak II for small oligomers appears to be strongly dependent on the strength of Coulomb interactions. This peak will be detectable for these oligomers only if screened parameters, perhaps due to interchain screening, describe the strength of Coulomb interactions. (iii) For relatively longer oligomers, even peak II will acquire significant intensity both for standard and screened parameters, as exemplified by the rapid increase in its intensity with size.

Having discussed the general qualitative features of the computed triplet PA spectrum, we next examine the nature of many-particle $`{}_{}{}^{3}A_{g}^{}`$ states contributing to various peaks. Here we limit our discussion to the specific case of the spectrum of PPV-5 computed with screened parameters as presented in Fig. 3b. The reasons behind this choice are obvious—PPV-5 is the longest oligomer studied, and the values of the energy gaps $`E(m^3A_g)E(1^1B_u)`$ with screened parameters for various oligomers were in very good agreement with the experiments. However, we did examine the nature of the peaks in the triplet spectra presented in the remaining three figures (Figs. 2a, 2b, and 3a), and all of them were found to be qualitatively very similar to the states corresponding to the peaks in Fig. 3b. Thus we believe that our discussion of triplet PA spectrum of PPV-5, computed with screened parameters, represents the general features of the triplet PA spectra of oligo-PPVs. The first peak in Fig. 3b, occurring close to 1.9 eV, is the strongest in the spectrum, and corresponds to the $`1^3B_um^3A_g`$ absorption. Compared to the Hartree-Fock configuration, the many-particle wave function of $`m^3A_g`$ is a linear combination consisting mainly of singly excited configuration (H-1 $``$ L) and its charge conjugated (c.c.) counterpart (H $``$ L+1), where H$``$HOMO and L$``$LUMO. Feature II located near 2.7 eV has a smaller intensity compared to I, and corresponds to two closely-spaced $`{}_{}{}^{3}A_{g}^{}`$ states also consisting predominantly of single excitations (H $``$ L+3) + c.c, and (H-1 $``$ L+2) + c.c. The intensity of the next feature (III) is much stronger compared to that of II, and is composed of states with main contributions from double excitations. The dominant peak of III, located near 3.9 eV, corresponds to a $`{}_{}{}^{3}A_{g}^{}`$ state composed predominantly of double excitation (H-1 $``$ L ; H $``$ L+1). Feature IV has weaker intensity compared to III, and its main peak occurs close to 5.1 eV. Similar to III, this feature also corresponds to states composed of doubly excited configurations. The state constituting the main peak of IV is predominantly composed of (H $``$ L+2 ; H-2 $``$ L), and other double excitations. In the infinite polymer limit, we speculate that the single-excitation-based features I and II will merge to form the first absorption band, while the double-excitation-based features III and IV would merge to form the second band. Thus, for infinite PPV, we expect the triplet PA spectrum to be similar in appearance to its singlet counterpart, which also exhibits two major bands PA1 and PA2.

Experimental measurement of triplet PA peaks beyond $`m^3A_g`$ (peak I) is not an easy task.  However, if it is possible to conquer the associated practical difficulties, we believe that the measurements of the high-energy region of the triplet PA will shed light on some important excited states of PPV, thereby further clarifying the role of electron correlation effects in this substance.

## IV Conclusions and Future Directions

In conclusion, very large-scale correlated calculations using the PPP Hamiltonian were performed on the oligo-PPVs, and their triplet PA spectrum extending well into the high-energy region was computed. The computed spectrum predicts rich structure beyond $`m^3A_g`$, consisting of peaks with alternating high and low intensities. The peaks were shown to result from $`{}_{}{}^{3}A_{g}^{}`$-type states composed predominantly of configurations which, besides the spin excitation, also exhibit either single or double charge excitations with respect to the ground state. Therefore, it will be interesting to probe the higher-energy triplet PA spectrum both of oligomers, as well as of infinite PPV experimentally, as it will lead to further insights into the low-lying excited states of this technologically important material. Analogous to the singlet manifold, it will then also be of interest to explore the existence of triplet biexcitons.

Although the electron-correlation effects were included to a large accuracy in the present calculations, yet, because of the use of a rigid-lattice model, the influence of electron-lattice coupling was completely ignored. However, recently Barford et al.  have demonstrated that the contribution of electron-lattice relaxation can be important on the low-lying correlated triplet states. They demonstrated that for polyenes $`1^3B_u`$ state can relax by a few tenths of an eV thereby increasing the corresponding $`E(m^3A_g)E(1^1B_u)`$ energy gap.  Therefore, it will be of considerable interest to perform a similar calculation for oligo-PPVs, and compute the contribution of electron-phonon coupling on the triplet excitation energies of these materials. These aspects as well as phosphorescence and triplet electroluminescence in conjugated polymers will be studied theoretically in future publications.

###### Acknowledgements.

The author is grateful to S. Mazumdar for a critical reading of the manuscript, and for numerous suggestions for improvement. He also gratefully acknowledges the award of a guest scientist position by Max-Planck-Institut für Physik Komplexer Systeme (MPIPKS), Dresden, Germany, where part of this work was performed. These calculations were performed on the Alpha workstations of Physics Deparment, IIT Bombay, and MPIPKS.


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# Observing Quanta on a Cosmic Scale

## I cosmic background Anisotropy: Images of Inflaton Quanta on the Sky

At the beginning of the first session of the Humboldt Foundation’s symposium “Werner Heisenberg: 100 years Works and Impact”, an eminent particle theorist chose to begin the conference with a talk not on the grand tradition of Heisenberg quantum mechanics we had gathered to celebrate, but on the much less elegant topic of astrophysical cosmology. This choice made perfect sense: at this moment in the development of science, the most fundamental advances in understanding the innermost world of small things are coming from studies of big things: The newest physics is coming from astrophysics.

The last few years have seen spectacular discoveries of this kind. Astrophysical experiments have determined that neutrinos have mass, demonstrating the first new extension of Standard Model phenomena in many years. The mass-energy of the universe appears to be dominated by a new form of “Dark Energy” with a sufficiently large repulsive gravitational effect to accelerate the cosmic expansion of the universe, as detected in measurements of distant supernovae, and which defies all attempts at a deep theoretical understanding. Another great advance, the detailed measurement of the pattern of primordial anistropy in the cosmic microwave background, has now started to nail down basic parameters of the universe with some precision. We now know for example that the large scale geometry of the universe is nearly flat, or to put it another way, the entire cosmic hypersphere appears to be at least ten times larger in linear scale than the piece accessible to our telescopes. Better data soon to come will probably drive that lower limit up to a factor of a hundred. Real data are confirming the expectation, from inflation theory, that the universe is much larger than what we can ever see.

From the point of view of Heisenberg, perhaps most amazing newly discovered phenomena are the perturbations that create the anisotropy. Hot and cold patches in the cosmic background radiation correspond to small fractional perturbations in gravitational potential, on a vast scale, with coherent patches stretching across the entire visible universe. The perturbations are also ultimately responsible for causing all of the structure in the universe, the superclusters of galaxies, and the galaxies, stars and planets within them. They are most remarkable however because they are a quantum phenomenon: the pattern of hot and cold patches scientists map on the sky today is a faithful image of the configuration of quantum field fluctuations that occurred in a tiny patch of space, far smaller than an atom, long ago during cosmic inflation. Roughly speaking, each hot and cold patch originated as a single quantum of the inflaton field, which was subsequently enormously magnified by the cosmic expansion acting as a coherent, nearly noise-free amplifier.

This audacious application of quantum mechanics is generally accepted as the correct explanation of the origin of these perturbations because a well-controlled model makes definite predictions that agree well with the data. The basic framework of the theory consists of free relativistic quantum fields in a classical curved spacetime: that is, Einstein’s classical theory of gravity is used to compute the spacetime background on which the quantum fields propagate. The fields affect the spacetime through their energy-momentum tensor, as described by the Einstein field equations, but the spacetime itself is not quantized. The fields approximate a collection of quantized harmonic oscillators in an expanding background, with perturbations due to the zero-point field amplitudes in their ground state. Each mode expands with the background universe, and at a certain point its fluctuations are “frozen in” as its oscillation rate becomes smaller than the expansion rate, a process that can most accurately be descibed as a phase wrapping or state squeezing. The fluctuation becomes a perturbation in the spacetime metric, which continues to expand by a huge factor as the universe exponentially increases in size during inflation. The final superposition of all the modes creates metric perturbations described as a continuous field with random Gaussian statistics, and a nearly (though not exactly) scale-free spectrum. These predictions are confirmed by the current data.

Thus the structure of the universe on the largest scales is directly connected to quantum processes on the smallest scales. The statistics of the fluctuations, such as the amplitude and slope of their spectrum, are determined by certain combinations of parameters of the field Lagrangian. The data on anisotropy provide by far the most precise data we have on the structure of fundamental forces on such small scales (albeit, the information is limited in scope to a few special combinations of parameters).

Indeed, the theory extrapolates the basic theoretical framework tens of orders of magnitude from any other experimental data, which leads to some healthy scepticism about whether we ought to believe it at all. In some situations (in particular, if inflation occurs close enough to the Planck scale to produce detectable and separable tensor perturbations due to graviton fluctuations, in addition to the scalar modes that lead to galaxies), we may be able to implement a more detailed test, for example, a comparison of the relative amplitude of scalar and tensor mode perturbations with the slope of the spectrum. However, for plenty of choices of parameters the field theory framework predicts only unobservable departures from scale-invariant, random Gaussian noise.

## II  holographic information bound and quantum discreteness of anisotropy

It has always been acknowledged that standard inflation theory is only itself an approximation, because it does not include quantization of spacetime itself— and for good reason, since there is not yet a widely accepted theory of quantum gravity. On the other hand, there are now some definite quantitative results in quantum gravity: the dimension of the Hilbert space is known or bounded, giving bounds on the total entropy and information accessible to all configurations of all fields, including the quantum degrees of freedom of the spacetime itself. Instead of having an arbitrary zero point, entropy can now be defined in absolute terms. In other words, there are absolute limits on how many different things can happen within the confines of any given region.

This in turn imposes bounds on everything during inflation, including the behavior of free quantum fields. Their modes are not truly and fundamentally independent as assumed in the standard picture, nor do they have an infinite Hilbert space. This is a radical departure from the foundations of field theory, but it is required if we wish to include spacetime as a quantum object in the fundamental theory, in particular one that obeys unitary evolution without fundamental loss of information.

Consider for example the thought experiment of a black hole that forms, then evaporates via Hawking radiation . If the whole process is unitary, then the states of radiated particles depend in detail on how the hole was formed. Indeed, running things backwards in time, carefully assembled***To do this right with the known CP-violating, CPT-invariant fields, one would have to take the final states and parity reverse them before running them backwards in time. incoming particles would form a small black hole that grows and then disassembles by throwing out any particular macroscopic objects— TV sets, whatever— that went into the hole. This is only possible if the spacetime metric encodes at a fundamental level the information equivalent to the radiated entropy. The entropy is known from thermodynamic arguments to be one quarter of the area of the event horizon in Planck units. Since a black hole is the highest entropy state attainable by any amount of mass/energy, one is led to the “Holographic Principle” : for any physical system, the total entropy $`S`$ within any surface is bounded by one quarter of the area $`A`$ of the surface in Planck units (adopting $`\mathrm{}=c=G=1`$). This is an “absolute” entropy; the dimension $`N`$ of the Hilbert space is given by $`e^S`$, and the total number of distinguishable quantum states available to the system is given by a binary number with $`n=S/\mathrm{ln}2=A/4\mathrm{ln}2`$ digits .

A holographic bound can also be derived for the universe as a whole. Because the cosmological solutions do not have the asymptotically flat infinity of the black hole solutions for defining particle states, the bound has a somewhat different operational meaning, referring to an “observable entropy”. The cosmological version of the holographic principle is: the observable entropy of any universe cannot exceed $`S_{max}=3\pi /\mathrm{\Lambda }`$, where $`\mathrm{\Lambda }`$ is the cosmological constant in Planck units. In a de Sitter universe, as in a black hole, this corresponds to one quarter of the area of the event horizon in Planck units, but the bound is conjectured to hold for any spacetime, even Friedmann-Robertson-Walker universes with matter as well as $`\mathrm{\Lambda }`$. The inflationary part of our spacetime closely resembles a piece of a de Sitter universe, so there is a bound on the observable entropy of all quantum fields during inflation: $`S_{max}=\pi /H^2`$, where $`H`$ is the expansion rate during inflation. That means that all the modes of all the fields have the same size Hilbert space as a system of $`n=\pi /H^2\mathrm{ln}2`$ binary spins.

The value of $`H`$ during inflation is not known, but the field theory predicts that graviton fluctuations are produced with amplitude $`H`$, leading to tensor perturbations of the metric and anisotropy with amplitude $`\delta T/TH`$; since the observations with $`\delta T/T10^5`$ are dominated by scalar perturbations, we currently have a bound around $`H10^5`$. (This bound will improve with the advent of experiments with better sensitivity to polarization that can separate tensor and scalar components). In round numbers then, the universe during inflation has a Hilbert space equivalent to at least $`10^{10}`$ spins. That is unquestionably a large number, but then again it is much smaller than the infinite Hilbert space of the field theory description. It is also much smaller than the Hilbert space of other astrophysical systems, such as stellar-mass black holes.

The most interesting question is, can we detect any observable effect of the finite Hilbert space on the fluctuations? We derive some hope from the fact the the microwave background experiments have such a high precision, and that the effects of various complicated astrophysical foregrounds have been successfully removed to reveal the simple, cleanly modeled perturbations in the cosmic last scattering surface.

To get one very rough estimate of the possible amplitude of the effect, consider the following crude model. Pay attention only to one set of modes, those five independent components that contribute to the observed quadropole moment of the anisotropy. These perturbations are created by (and are amplified images of) quantum fluctuations around the time that the current Hubble length passed through the inflationary event horizon; the amplitude of the observed temperature perturbation traces in detail a quantity which is proportional to the amplitude of the quantum field. Imagine that these modes contain all of the information allowed by the cosmological holographic bound, and further that they are literally composed of $`n`$ pixels on the sky, each of which represents a binary spin. For the maximal value $`H10^5`$ (the maximum allowed by the tensor-mode limits), there would be of order $`10^{10}`$ “black-and-white” pixels, corresponding to a pixel scale of only a few arc seconds.This level of graininess in the everyday world would be just below the level of detectability with the naked eye. This level of discreteness would not be observable in practical terms, for two reasons: the last scattering surface is much thicker than this (which smears out the contribution of many pixels due to optical transfer and acoustic effects at a redshift of about 1000), and there are many other modes on a smaller scale superimposed.

On the other hand, at least one important assumption in this estimate is likely to be wrong by orders of magnitude: the modes on the horizon scale probably carry only a small fraction of the holographic information bound. At any given time, most of the information is in much smaller wavelength modes. A toy model of spacetime discreteness suggests that the Hilbert space of the horizon-scale quantum perturbations is equivalent to at most only about $`10^5`$ binary spins. (This number is determined not the tensor-mode limit on $`H`$, but by the inverse of the observed scalar perturbation amplitude). This in principle may produce observable discreteness, since the all-sky cosmic background anisotropy includes about $`10^4`$ independent samplings of inflationary fields (determined by the angular size of the horizon at last scattering).

Now the idea that there are literally binary pixels is also silly, and was used here only for illustrative convenience. In fact we have no clear idea of the actual character of the holographic eigenstates projected onto the inflaton perturbations; we have only the counting argument to guide us. In , a toy model assumed that $`H`$ and $`\delta T`$ come in discrete levels, but this again was only for calculational convenience. In the absence of a more concrete theory of the nature of the holographic modes, it makes sense to consider a variety of tests on the data to seek departures from the field-theory prediction of a continuous, random Gaussian field. The most straightforward check will be to test whether the amplitudes of the harmonics $`A_\mathrm{}m`$ come in discrete values rather than being selected from a random continuous Gaussian distribution. Although this test could already be performed fairly reliably using the all-sky COBE satellite data, it will become much more powerful using the all-sky data from the MAP (and later PLANCK) satellites, which will have much finer angular resolution capable of cleanly resolving modes far below the horizon scale at recombination (a level already reached in ground- and balloon-based experiments with limited sky coverage). The high quality of this data will let us search for true quantum-gravity effects.

###### Acknowledgements.

I am grateful for useful conversations with J. Bardeen, R. Bousso, and R. Brandenberger. This work was supported by NSF grant AST-0098557 at the University of Washington.


text:
# 1 Introduction

## 1 Introduction

The most attractive feature of zero temperature black holes is that they are the natural candidates as end-state of the evaporation process. Indeed, they represent the ideal setting where one can address the various issues connected to the quantum evolution of the black holes, such as for instance the problem of information loss (see e.g. ).

In spherically symmetric Einstein-Maxwell theory the only solution with this property is the extremal Reissner-Nordström (RN) black hole. Turning to the semiclassical theory, quantum corrections induced by the vacuum expectation value of the stress energy tensor due to matter fields modify the spacetime geometry and it is very important to check whether the resulting solution has still zero temperature or not. Perturbative corrections $`O(\mathrm{})`$ to the classical geometry evaluated close to the horizon in four dimensions do not appear to answer unambiguously the above question , . It is clear that more information would come only if one knew the exact analytical solution to the semiclassical eqs. of motion. For the simple case of spherically reduced Einstein-Maxwell theory coupled with 2D minimal scalar fields Trivedi  was able to prove the existence of zero temperature solutions which reduce, as $`\mathrm{}0`$, to the extreme RN black hole. He also showed that although the energy density measured by an infalling observer close to the horizon diverges for the classical solution, the semiclassical configuration is regular there (only a mild singularity emerges in the second derivative of the scalar curvature ). The drawback of this analysis is that, due to the special type of matter fields used, these results do not have an obvious four dimensional interpretation. In order to improve this study, we consider here a more realistic 2D model that recently has received a lot of attention . We employ a 2D conformal scalar field nonminimally coupled to the dilaton field, which classically corresponds to the s-wave sector of a 4D minimal scalar field (this model was first studied in ). We will perform a numerical integration of the semiclassical equations of motion and show good evidence that zero temperature black holes exist in this theory. In particular , we inspect in detail the spacetime geometry in the region close to the horizon and compare with the results one gets by numerical integration of the minimally coupled case.

The outline of this article is the following. In Section 2 we briefly review the spherically reduced Einstein-Maxwell theory and its zero-temperature solution, the extreme RN black hole. In Section 3 the matter model we shall use will be introduced and the expression of the $`T_{ab}`$ in the extreme RN background derived. In Section 4 we numerically solve the backreaction equations and finally section 6 contains a discussion of our results and a comparison with the case analysed in .

## 2 Einstein-Maxwell theory in D=2

Let us start with Einstein-Maxwell theory in four dimensions

$$S=S_G+S_{EM},$$
(1)
where $`S_G`$ is the Einstein-Hilbert action 333We use units where $`\mathrm{}=G=c=k_B=1`$

$$S_G=\frac{1}{8\pi }d^4x\sqrt{g^{(4)}}R^{(4)},$$
(2)
and $`S_{EM}`$ denotes the action associated to the electromagnetic field

$$S_{EM}=\frac{1}{8\pi }d^4x\sqrt{g^{(4)}}F^2.$$
(3)
$`R^{(4)}`$ is the 4-dimensional scalar curvature and $`F^2`$ the strength of the electromagnetic field $`F_{\mu \nu }`$. Assuming spherical symmetry, the 4D metric can be written

$$ds^2=g_{ab}^{(2)}dx^adx^b+e^{2\varphi (x_a)}d\mathrm{\Omega }^2,$$
(4)
where $`g_{ab}^{(2)}(x^a)`$ ($`a,b=1,2`$) is the 2-dimensional metric in the $`(rt)`$-plane, $`\varphi (x_a)`$ the dilaton and $`d\mathrm{\Omega }^2=d\theta ^2+\mathrm{sin}^2\theta d\varphi ^2`$ the line element of the unit two-sphere. Dimensional reduction of the Einstein-Hilbert action (2) can be performed by integrating over the angles $`\theta `$ and $`\varphi `$

$$S_G^{(2)}=\frac{1}{2}d^2x\sqrt{g^{(2)}}e^{2\varphi }\left(R^{(2)}+2(\varphi )^2+2e^{2\varphi }\right).$$
(5)
Proceeding similarly and considering $`F_{\mu \nu }=F_{\mu \nu }(x^a)`$ the Maxwell action becomes

$$S_{EM}^{(2)}=\frac{1}{2}d^2x\sqrt{g^{(2)}}e^{2\varphi }\stackrel{~}{F}^2,$$
(6)
where $`\stackrel{~}{F}^2`$ represents the field strength of a 2-dimensional gauge field. Black hole solutions of the theory defined by

$$S^{(2)}=S_G^{(2)}+S_{EM}^{(2)}$$
(7)
are given by the Reissner-Nordström solution

$$ds^2=f(r)dt^2+\frac{1}{f(r)}dr^2,e^{2\varphi }=r^2,$$
(8)
with

$$f(r)=1\frac{2M}{r}+\frac{Q^2}{r^2}.$$
(9)
The parameter $`M`$ is the ADM mass and $`Q`$ the electric charge (the corresponding field strength is $`\stackrel{~}{F}_{rt}=\frac{Q}{r^2}`$). The equation $`f=0`$ has two solutions for $`M>|Q|`$ given by $`r_\pm =M\pm \sqrt{M^2Q^2}`$. $`r_+r_h`$ and $`r_{}`$ are, respectively, the event horizon and the inner horizon. The Hawking temperature is

$$T_H=\frac{\sqrt{M^2Q^2}}{2\pi r_h^2}.$$
(10)
Vanishing of $`T_H`$, i.e. $`M=|Q|`$, defines the extremal configuration for which $`r_+=r_{}r_h=M`$.

## 3 Matter fields

In order to inquire on the existence of zero-temperature solutions in the semiclassical theory we must couple $`S^{(2)}`$ in eq. (7) to quantized free matter fields. In  it was considered a 2D minimally coupled scalar field described by the classical action 444Usually, in order to make physical sense of the semiclassical approximation one considers $`N`$ matter fields and consider the large $`N`$ limit while keeping $`N\mathrm{}`$ fixed. In this way the quantum corrections due to the other fields can be neglected.

$$S_M=\frac{1}{4}d^2x\sqrt{g^{(2)}}(\stackrel{~}{f})^2$$
(11)
which, after quantization, yields the well-known Polyakov effective action

$$S_{eff}=\frac{1}{96\pi }d^2x\sqrt{g^{(2)}}R^{(2)}\frac{1}{\mathrm{}}R^{(2)}.$$
(12)
This action can be formally obtained by functional integration of the trace anomaly

$$T=\frac{R^{(2)}}{24\pi }.$$
(13)
As it was mentioned in , due to the 2d origin of this field the results one gets using $`S_{tot}=S^{(2)}+S_M+S_{eff}`$ do not have an obvious four dimensional interpretation. To start with, we shall instead consider a 4D minimally coupled scalar field

$$S_M^{(4)}=\frac{1}{16\pi }d^4x\sqrt{g^{(4)}}(f)^2.$$
(14)
In a spherically symmetric spacetime, the matter fields can be expanded into spherical harmonics, the $`s`$-wave sector $`\stackrel{~}{f}`$ of the scalar field $`f`$ depending only on $`t`$ and $`r`$. For the $`s`$-wave field $`\stackrel{~}{f}`$ dimensional reduction gives the 2D action:

$$S_M^{(2)}=\frac{1}{4}d^2x\sqrt{g^{(2)}}e^{2\varphi }(\stackrel{~}{f})^2.$$
(15)
Comparison with the scalar field in (11) shows that the field $`\stackrel{~}{f}`$, though still 2D conformal, has acquired a nontrivial coupling with the dilaton field $`\varphi `$. The corresponding trace anomaly has additional $`\varphi `$-dependent terms

$$T=\frac{1}{24\pi }\left(R^{(2)}6(\varphi )^2+6\mathrm{}\varphi \right).$$
(16)
Performing a functional integration of this expression we get the following effective action , ,

$$S_{eff}^{(2)}=\frac{1}{2\pi }d^2x\sqrt{g^{(2)}}\left[\frac{1}{48}R^{(2)}\frac{1}{\mathrm{}}R^{(2)}\frac{1}{4}(\varphi )^2\frac{1}{\mathrm{}}R^{(2)}+\frac{1}{4}\varphi R^{(2)}\right].$$
(17)
where the first nonlocal term is the same as in (12) . It is important to point out that unlike (12) this effective action is not exact. Unphysical results obtained for the evaporation of Schwarzschild black holes ,  suggest that, at least at finite temperature, $`S_{eff}^{(2)}`$ must be modified by the addition of conformally invariant (local and nonlocal) terms , . Considering instead zero-temperature configurations $`S_{eff}^{(2)}`$ gives physically meaningful results .

In conformal gauge

$$ds^2=fdudv$$
(18)
this action becomes local (i.e.$`\frac{1}{\mathrm{}}R^{(2)}=lnf`$) and for static configurations

$$f=f(r)$$
(19)
where

$$u=tr_{},v=t+r_{},r_{}=\frac{dr}{f(r)}$$
(20)
the components of the 2D stress energy tensor read

$`T_{uu}^{(2)}`$ $`=`$ $`T_{vv}^{(2)}={\displaystyle \frac{1}{96\pi }}\left[ff^{\prime \prime }{\displaystyle \frac{1}{2}}(f^{})^2\right]`$ (21)
$`+{\displaystyle \frac{1}{64\pi }}f^2\left[\left({\displaystyle \frac{k^{}}{k}}\right)^2\mathrm{ln}f\left({\displaystyle \frac{k^{}}{k}}\right)^2+2{\displaystyle \frac{k^{\prime \prime }}{k}}\right],`$
$`T_{uv}^{(2)}`$ $`=`$ $`{\displaystyle \frac{1}{96\pi }}ff^{\prime \prime }+{\displaystyle \frac{1}{32\pi }}f\left[f^{}{\displaystyle \frac{k^{}}{k}}+f{\displaystyle \frac{k^{\prime \prime }}{k}}{\displaystyle \frac{1}{2}}f\left({\displaystyle \frac{k^{}}{k}}\right)^2\right],`$ (22)
where the notation

$$k=e^{2\varphi }$$
(23)
has been introduced and the prime denotes derivative with respect to $`r`$. Considering now the dependence on the dilaton field, another relation can be deduced by functional differentiation of the effective action (17) with respect to the dilaton

$$\frac{1}{\sqrt{g^{(2)}}}\frac{\delta S_{eff}^{(2)}}{\delta \varphi }=\frac{1}{4\pi }\left[\left(f^{}\frac{k^{}}{k}f\left(\frac{k^{}}{k}\right)^2+f\frac{k^{\prime \prime }}{k}\right)\mathrm{ln}f+f^{}\frac{k^{}}{k}f^{\prime \prime }\right].$$
(24)
This term is specific to the effective action considered and does not appear in the Polyakov theory. In a 4D viewpoint it is related to the tangential pressure $`PT_\theta ^\theta =T_\varphi ^\varphi `$ through the relation (, )

$$P=\frac{1}{8\pi e^{2\varphi }\sqrt{g^{(2)}}}\frac{\delta S_{eff}^{(2)}}{\delta \varphi }.$$
(25)
For the particular case of the extremal Reissner-Nordström black hole $`f=(1M/r)^2,k=r^2`$ we obtain the following results (see also )

$`T_{uu}^{(2)}`$ $`=`$ $`T_{vv}^{(2)}={\displaystyle \frac{1}{24\pi }}{\displaystyle \frac{M}{r^3}}\left(1{\displaystyle \frac{M}{r}}\right)^3+{\displaystyle \frac{1}{16\pi r^2}}f^2\mathrm{ln}f,`$ (26)
$`T_{uv}^{(2)}`$ $`=`$ $`{\displaystyle \frac{1}{48\pi }}{\displaystyle \frac{M}{r^3}}\left(1{\displaystyle \frac{M}{r}}\right)^2\left(23{\displaystyle \frac{M}{r}}\right)+{\displaystyle \frac{1}{8\pi }}{\displaystyle \frac{M}{r^3}}\left(1{\displaystyle \frac{M}{r}}\right)^3,`$ (27)
where the first term on the r.h.s of these equations comes from the Polyakov contribution to the effective action. Also, from Eqs. (24) and (25) we obtain the 4D tangential pressure:

$$P=\frac{1}{16\pi ^2r^4}\left(1\frac{M}{r}\right)\left(13\frac{M}{r}\right)\mathrm{ln}f+\frac{M}{16\pi ^2r^5}\left(45\frac{M}{r}\right).$$
(28)
Another important physical quantity is

$$F=\frac{(T_r^rT_t^t)}{f}=\frac{4<T_{uu}>}{f^2},$$
(29)
which is proportional to the energy density measured by an infalling observer . Equation (26) leads to

$$F=\frac{1}{6\pi }\frac{M}{r^2(rM)}+\frac{1}{2\pi r^2}\mathrm{ln}\left|1\frac{M}{r}\right|.$$
(30)
As in the minimally coupled case $`F`$ diverges when $`rM`$. The term $`1/(rM)`$ is the same as that found in the Polyakov theory , but despite its presence it was shown in  that the corresponding semiclassical zero-temperature solution is regular at the horizon (only a mild divergence is present in the second derivative of the scalar curvature $`R`$ ). In our case , in addition to this term there appears a subleading logarithmic divergence $`\mathrm{ln}(rM)`$, which is present also in the analytic approximations in four dimensions proposed in , as well as a nontrivial pressure $`P`$ eq. (28) . As stressed in the first of Refs. , the divergence of $`F`$ on the horizon of the classical extreme black hole makes the perturbative expansion in powers of $`\mathrm{}`$ to break down there. The calculations performed in  are motivated by the fact that $`F`$ has been proven to be finite at $`r=M`$ numerically in D=4 , but due to the result (30) reliable near horizon calculations for zero temperature black holes performed using the effective action (17) must be nonperturbative in $`\mathrm{}`$. Similarly, the $`O(\mathrm{})`$ results presented in  (obtained by considering near-extreme black holes in the near horizon region) do not appear to have much physical meaning.

## 4 Backreaction

We now come to the main question addressed in this paper: do self-consistent zero-temperature black holes exist in the semiclassical theory ? For this purpose, we need first of all to write down the semiclassical Einstein equations, which can be derived by differentiation of the action $`S_{tot}^{(2)}=S^{(2)}+S_M^{(2)}+S_{eff}^{(2)}`$ (see eqs. (7), (15) and (17) ) with respect to the 2d metric $`g_{ab}^{(2)}`$ and the dilaton field $`\varphi `$. In conformal gauge (18) and considering static configurations (19), (20) the relevant expressions concerning the matter part of the action have been derived in (21), (22) and (24). The corresponding quantities coming from the gravity and electromagnetic actions (where $`F^2=2\frac{Q^2}{k^2}`$) can be easily obtained by differentiation of (5) and (6).

The $`uu`$ (or $`vv`$) constraint reads

$`0`$ $`=`$ $`f^2k^{\prime \prime }{\displaystyle \frac{1}{2}}\left(f{\displaystyle \frac{k^{}}{k}}\right)^2k+\xi \left(f^{\prime \prime }f{\displaystyle \frac{1}{2}}(f^{})^2\right)`$ (31)
$`+3\xi \left[{\displaystyle \frac{1}{2}}\left(f{\displaystyle \frac{k^{}}{k}}\right)^2lnf{\displaystyle \frac{1}{2}}\left(f{\displaystyle \frac{k^{}}{k}}\right)^2+3f^2{\displaystyle \frac{k^{\prime \prime }}{k}}\right],`$
where the coefficient $`\xi ={\displaystyle \frac{\mathrm{}}{12\pi }}`$ has been introduced (we have reintroduced $`\mathrm{}`$ in the formulas in order to make the distinction between classical and quantum terms more clear) . The equation obtained by varying the trace of the metric (i.e. $`g_{uv}`$) reads

$$0=2+f^{}k^{}+fk^{\prime \prime }+2\frac{Q^2}{k}+\xi f^{\prime \prime }+3\xi \left[f^{}\frac{k^{}}{k}+f\frac{k^{\prime \prime }}{k}\frac{1}{2}f\left(\frac{k^{}}{k}\right)^2\right].$$
(32)
Finally, differentiation with respect to $`\varphi `$ gives

$`0=f^{\prime \prime }`$ $``$ $`{\displaystyle \frac{1}{2}}f\left({\displaystyle \frac{k^{}}{k}}\right)^2+f^{}{\displaystyle \frac{k^{}}{k}}+f{\displaystyle \frac{k^{\prime \prime }}{k}}{\displaystyle \frac{2Q^2}{k^2}}`$ (33)
$``$ $`3\xi \left[{\displaystyle \frac{f^{}k^{}}{k^2}}{\displaystyle \frac{f^{\prime \prime }}{k}}+lnf\left({\displaystyle \frac{f^{}k^{}}{k^2}}f{\displaystyle \frac{(k^{})^2}{k^3}}+f{\displaystyle \frac{k^{\prime \prime }}{k^2}}\right)\right].`$
For $`\xi =0`$ (31), (32) and (33) are the classical eqs. of motion , for which the only zero-temperature configuration is the extremal Reissner-Nordstrom black hole $`f=(1M/r)^2,k=r^2`$. In the quantum terms, we have separated the ones multiplying $`\xi `$, coming to the Polyakov contribution to the effective action and present also in , and those proportional to $`3\xi `$ representing the additional contributions in the effective action $`S_{eff}^{(2)}`$ (Eq. (17)).

As the three previous equations involve only two independent functions $`f(r)`$ and $`k(r)`$, one is redundant. Indeed, they are related through the Bianchi identities combined with the “nonconservation” eqs. for the matter part

$$_aT_b^{(2)a}+8\pi e^{2\varphi }P_b\varphi =0.$$
(34)
Also, as these non-linear differential equations involve the second order derivatives of $`f`$ and $`k`$, two boundary conditions on these functions are required to determine them uniquely. For a zero temperature black hole, natural boundary conditions can be imposed on the function $`f`$ at the horizon. First of all, $`f`$ has to vanish there. Moreover, in the gauge used the temperature of the black hole takes the simple expression

$$T_H=\frac{\kappa }{2\pi },$$
(35)
where

$$\kappa =\frac{1}{2}f^{}|_{r=r_h}$$
(36)
is the surface gravity and $`r_h`$ denotes the radius of the horizon. So $`T_H=0`$ means $`f^{}=0`$ at $`r=r_h`$.

In the Polyakov case, starting from these boundary conditions Trivedi  has found the form of the exact solution (nonperturbative in $`\mathrm{}`$) close to the horizon as a (non-analytic) expansion in powers of the coordinate distance from the horizon $`rr_h`$. In our case, however, the terms proportional to $`lnf`$ complicate exceedingly this analysis and seem to prevent an expansion in closed form of the solution for small values of $`rr_h`$ analogous to that proposed in .

A numerical resolution has then been undertaken and the boundary conditions have been imposed at infinity , where the solution is to a good approximation the extreme RN. In this region apart from a finite but very small renormalization of the classical mass (following  it is $`M_R/Q=1+O(\frac{\xi ^2}{Q^4})`$) the first quantum corrections to the spacetime metric are of the order $`O(1/r^3)`$.

To start with, we have introduced dimensionless variables and functions in the differential equations that we have to integrate:

$$x=r/Q,\stackrel{~}{k}(x)=k(r)/Q^2,\stackrel{~}{f}(x)=f(r).$$

This means choosing the black hole charge to be the natural unit of length.

Our numerical integrations have been performed using the $`uu`$-constraint equation (31) and the $`\varphi `$-equation (33) for the value $`{\displaystyle \frac{\xi }{Q^2}}=10^5`$. All along our calculations, the solutions of these equations have been checked to be compatible with eq. (32) as well with a precision less than $`10^7`$.

In order to probe the accuracy of our numerical simulations, we have first considered the integration of the semiclassical eqs. for the minimally coupled case (i.e. discarding the terms proportional to $`3\xi `$ in Equations (31), (32) and (33)) and compared the numerical results with the form of the exact solution close to the horizon given by Trivedi . We find that, for a value of the horizon $`x_P=1,0229`$ (in units where $`Q=1`$), i.e. with a deviation of about $`2,3\%`$ from the classical value, the functions $`f`$ and $`f^{}`$ behave like those in  with a precision of about $`510^4`$ when $`xx_P`$ and that $`k`$ is accurate with a precision $`510^5`$ and $`k^{}`$ with the accuracy $`210^4`$. We can then expect the global precision of our simulation to be at least about $`210^2\%`$.

Considering now the nonminimally coupled case, we have integrated Equations (31) and (33). The results of this simulation are illustrated by the plots on the left of Figs.1-4 where the functions $`f`$ and $`k`$ and their first derivatives have been shown for $`x`$ varying from the horizon $`x_D=1,0378`$ to $`5`$ (in units where $`Q=1`$). To facilitate the comparison, the same functions in the minimal case (the plots on the right of Figs. 1-4) have been reported for $`x`$ varying from $`x_P=1,0229`$ to $`5`$.

## 5 Discussion and conclusions

Our numerical simulations presented in Figs. 1-4 and the comparison with the corresponding solution of the Polyakov theory appear to give good evidence that zero-temperature configurations exist in this theory. To get some insights from these results, we have compared the numerical values close to the horizon of these solutions with those obtained in the minimally coupled case. It turns out that the differences between the values of the functions $`f`$ and $`f^{}`$ for the two theories are less than $`810^4`$ (as deduced previously, the numerical precision is about $`210^4`$ ). The same reasoning applies to the function $`k`$ with a difference less than $`810^5`$. The first noticeable difference between the two theories appears at the first order derivative of the function $`k`$: the value of $`k^{}`$ on the horizon for our model is estimated at $`18,094`$ compared to $`+2,075`$ for the Polyakov case. Going further in the derivatives of the function $`f`$ we have that the third derivative of $`f`$ blows up at the horizon for the nonminimally coupled field compared to the divergence of the fourth derivative in the minimal case. Moreover, it is interesting to stress that the value of the coordinate $`x`$ at the horizon $`x_D=1,0378`$ (in units where $`Q=1`$) differs from $`x_P=1,0229`$ of about $`1,5\%`$ (up to a numerical precision of about $`210^2\%`$).
Curvature invariants can be easily calculated starting from the results presented here. The 2D Ricci scalar $`R^{(2)}=f^{\prime \prime }`$ is finite on the horizon , as it is shown in the plot of Fig. 5. Moreover, finiteness of $`k`$ and $`k^{}`$ are enough to prove that also the corresponding four dimensional scalar curvature $`R^{(4)}`$ is regular as the horizon is approached. A similar conclusion, despite the divergence of $`F`$ at the horizon of the extreme RN black hole, was found in the minimally coupled case . In our case, since the leading term in eq. (30) is the same as in the Polyakov theory, it is reasonable that the main conclusion about the regularity of the geometry at the horizon is unchanged. The difference with respect to the case analysed in  is that the “mild” singularity appearing at the horizon in the second derivative of the curvature close to the horizon ($`f^{\prime \prime \prime \prime }`$) is replaced by a “stronger” divergence in its first derivative (i.e. $`f^{\prime \prime \prime }`$) . This is due to the logarithmic divergence $`\mathrm{ln}(f)`$ appearing in eq. (30) as well as in eqs. (31) and (33).

In conclusion, by numerical integration of the two-dimensional semiclassical equations of motion for the case of spherically reduced Einstein-Maxwell theory and a scalar field nonminimally coupled to the dilaton we have found solutions describing zero-temperature black holes. Similarities and differences with respect to the simpler minimally coupled case have been studied in detail. Due to the intrinsic four dimensional nature of the matter field used, our results could be relevant in order to address the same issue in the physical world $`D=4`$ . Finally, following Refs.  an interesting extension of this work would be to check whether the solution found here does indeed represent the end-point of the evaporation process (for the minimally coupled case this problem has been addressed both in the near-horizon approximation  and in the whole spacetime numerically ) .

## Acknowledgements

We would like to thank R. Balbinot and P. Nicolini for useful discussions and for collaboration at an earlier stage of this work. C.B. was supported by the Italian Minister of Foreign Affairs.