# One-dimensional metallic behavior of the stripe phase in La2-xSrxCuO4

## Abstract

Using an exact diagonalization method within the dynamical mean-field theory we study stripe phases in the two-dimensional Hubbard model. We find a crossover at doping $`\delta 0.05`$ from diagonal stripes to vertical site-centered stripes with populated domain walls, stable in a broad range of doping, $`0.05<\delta <0.17`$. The calculated chemical potential shift $`\delta ^2`$ and the doping dependence of the magnetic incommensurability are in quantitative agreement with the experimental results for doped La<sub>2-x</sub>Sr<sub>x</sub>CuO<sub>4</sub>. The electronic structure shows one-dimensional metallic behavior along the domain walls, and explains the suppression of spectral weight along the Brillouin zone diagonal.

It is commonly believed that the understanding of normal state properties of high-temperature superconducting cuprates (HTSC) will provide important clues for the understanding of superconductivity itself. The undoped compounds, La<sub>2</sub>CuO<sub>4</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>6</sub>, are insulators and exhibit long-range antiferromagnetic (AF) order, which is rapidly destroyed and replaced by short-range AF correlations as holes are doped into the CuO<sub>2</sub> planes . Thus, one of the most important features is the nature of the interplay between the AF spin fluctuations and superconductivity. Incommensurate charge and spin order, discovered first in La<sub>1.6-x</sub>Nd<sub>0.4</sub>Sr<sub>x</sub>CuO<sub>4</sub> , suggests that the strong competition between hole propagation and AF order in the CuO<sub>2</sub> planes leads to segregation of holes in regions without AF order. These regions form one-dimensional (1D) substructures, so called stripes, which act as domain walls . The essentialy identical momentum dependence of the magnetic scattering in La<sub>2-x</sub>Sr<sub>x</sub>CuO<sub>4</sub>  provides evidence for the stripe phases in this class of materials.

If indeed realized in a broad range of doping, the stripe phase should have measurable consequences. Studies of La<sub>2-x-y</sub>Nd<sub>y</sub>Sr<sub>x</sub>CuO<sub>4</sub> showed a chemical potential shift in underdoped and overdoped cuprates responsible for the breakdown of the Fermi liquid picture, a pseudogap which opens at the Fermi level , and a real gap for charge excitations in the electronic structure around momentum $`(\pi /2,\pi /2)`$ . It may be expected that such puzzling features follow from strong Coulomb interactions at Cu ions, and it would be interesting to investigate whether they are fingerprints of a stripe phase and could be reproduced by considering a generic model for the HTSC, a two-dimensional (2D) Hubbard model.

Stripe phases were first found in the Hartree-Fock (HF) approximation , with empty (filled by holes) domain walls in an insulating ground state. In contrast, the calculations which include electron correlations indicate that the ground state of an AF system with strong short-range Coulomb repulsion is a stripe phase with populated domain walls at low doping . Hence a partially filled band might be expected, and charge transport along the walls becomes possible. These results clearly emphasize the need for a reliable and controlled approximation scheme in order to study the physics of stripe phases.

In this Letter we present an exact solution of the dynamical mean-field theory (DMFT)  equations for the stripe phase of the 2D Hubbard model. The DMFT approach allows to treat the hole correlations in a non-perturbative way using local selfenergy . Recently we have shown that within DMFT one obtains the correct dispersion and spectral weights of quasiparticle (QP) states in the Hubbard model at half-filling ($`n=1`$) .

Here we investigate long-range stripe order in the 2D Hubbard model at zero temperature. The square lattice is thereby covered by $`N`$ supercells containing $`L`$ sites each, and the ground state energy of the Hamiltonian,

$$H=\underset{mi,nj,\sigma }{}t_{mi,nj}a_{mi\sigma }^{}a_{nj\sigma }+U\underset{mi}{}n_{mi}n_{mi},$$
(1)   
has been determined using this constraint. Positions $`𝐑_{mi}𝐓_m+𝐫_i`$ of nonequivalent sites $`i=1,\mathrm{},L`$ within the unit cell $`m`$ are labelled by a pair of indices $`\{mi\}`$. We focus on the generic behavior of the stripe phase and thus restrict the hopping term to nearest-neighbors $`\{mi\}`$ and $`\{nj\}`$ only, $`t_{mi,nj}=t`$, and take a uniform on-site Coulomb interaction $`U`$. The one-particle Green’s function in the stripe phase is given by an $`(L\times L)`$ matrix, $`G_{ij\sigma }(𝐤,i\omega _\nu )`$, on the imaginary energy axis $`\omega _\nu =(2\nu +1)\pi T`$ with fictitious temperature $`T`$. It contains a site- and spin-dependent local selfenergy ,

$$G_{ij\sigma }^1(𝐤,i\omega _\nu )=(i\omega _\nu +\mu )\delta _{ij}h_{ij}(𝐤)\mathrm{\Sigma }_{ii\sigma }(i\omega _\nu )\delta _{ij},$$
(2)   
where $`\mu `$ is the chemical potential, and $`h_{ij}(𝐤)`$ is an $`(L\times L)`$ matrix which describes the kinetic energy, $`h_{ij}(𝐤)=_n\mathrm{exp}(i𝐤(𝐑_{0i}𝐑_{nj}))t_{0i,nj}`$. The local Green’s functions for each nonequivalent site $`i`$ are calculated from the diagonal elements of the Green’s function matrix (2), $`G_{ii\sigma }(i\omega _\nu )=N^1_𝐤G_{ii\sigma }(𝐤,i\omega _\nu )`$. Self-consistency of site $`i`$ with its effective medium requires,

$$𝒢_{ii\sigma }^0(i\omega _\nu )^1=G_{ii\sigma }^1(i\omega _\nu )+\mathrm{\Sigma }_{ii\sigma }(i\omega _\nu ),$$
(3)   
similar to the situation in thin films .

For the solution of the effective impurity model with hybridization parameters, $`V_{i\sigma }(k)`$, as well as diagonal energies, $`\epsilon _{i\sigma }(k)`$, for each non-equivalent site $`i`$ in the stripe supercell we employed the exact diagonalization method of Caffarel and Krauth . By fitting $`𝒢_{ii\sigma }^0(i\omega _\nu )`$ on the imaginary energy axis,

$$𝒢_{ii\sigma }^0(i\omega _\nu )^1=i\omega _\nu +\mu \underset{k=2}{\overset{n_s}{}}\frac{V_{i\sigma }^2(k)}{i\omega _\nu \epsilon _{i\sigma }(k)},$$
(4)   
the parameters of an effective DMFT-impurity cluster with $`n_s`$ sites are obtained. After solution of the effective cluster problem with Lanczos algorithm ($`n_s8`$), the local Green’s function $`G_{ii\sigma }(i\omega _\nu )`$, and local electron densities $`n_{i\sigma }`$ were determined. The self-consistency is implemented by extracting the new selfenergy for the next DMFT-iteration from Eq. (3). Finally, the Green functions (2) serve to determine the spectral function,

$`A(𝐤,\omega )={\displaystyle \frac{1}{\pi }}{\displaystyle \frac{1}{LN}}\mathrm{Im}{\displaystyle \underset{mi,nj,\sigma }{}}e^{i𝐤(𝐑_{mi}𝐑_{nj})}G_{mi,nj,\sigma }(\omega ).`$

Below we summarize the results obtained for $`U=12t`$, a value representative for La<sub>2-x</sub>Sr<sub>x</sub>CuO<sub>4</sub> , and for a broad range of hole doping ($`\delta =1n`$), $`0.03<\delta <0.2`$, where we found that the ground state contains populated domain walls. First, for $`0.03<\delta 0.05`$, diagonal stripe supercells made out of pieces of site-centered vertical domain walls are stabilized by a (weak) charge density wave (CDW) superimposed with a spin density wave (SDW) along the wall. The SDW domain wall unit cells consist of four sites, $`|0||0|`$. For $`\delta =0.05`$ we found the somewhat lower electron densities at nonmagnetic ($`|0`$) sites ($`n_00.848`$) than the densities at magnetic ($`|\sigma `$) sites ($`n_m0.860`$) with magnetic moment of $`m0.334`$. The SDW unit cell is stabilized by only $`0.584`$ holes, which indicates that such states are precursors of the undoped AF Mott insulator .

In agreement with neutron scattering experiments , we found a particular stability of the vertical stripes with populated domain walls. As the most robust structure of the doped systems with $`0.05<\delta <0.17`$ we identified the site-centered stripe phase (Fig. 1). This phase is stabilized by electron correlations  and by the kinetic energy gains on the populated domain walls which destabilize a SDW along the walls in this doping regime. At higher doping $`\delta >0.17`$ the bond-centered stripe phase of White and Scalapino  is energetically favored, kinks and antikinks along the domain walls occur, and the stripe structure gradually melts.

The size of AF domains in the site-centered stripe phase shrinks with increasing doping for $`\delta 1/8`$ (Fig. 1). For example, the charge unit cell contains eight (four) sites at doping $`\delta =1/16`$ ($`\delta =1/8`$), while the electron density on the sites of the walls is almost constant, being $`n_i0.850`$ and $`n_i0.830`$, respectively. In agreement with the results of the numerical density matrix renormalization group , the self-consistent DMFT densities in the stripe unit cell are characterized by much smoother variations than in the corresponding HF states . Beyond $`\delta =1/8`$ we find a lock-in effect of the same structure with a charge (magnetic) unit cell consisting of four (eight) sites, and the doped hole density, $`n_h(l_x)=1n_{(l_x,0),}+n_{(l_x,0),}`$, increasing faster within the AF domains than on the wall sites (Fig. 1). The magnetic domain structure is best described by the modulated magnetization density, $`S_\pi (l_x)=L_y^1_{l_y}(1)^{l_x+l_y}\frac{1}{2}n_{(l_x,l_y),}n_{(l_x,l_y),}`$, projected on the direction perpendicular to the wall .

The stability of the above stripe phases is investigated by the ground state energy normalized per density of doped holes, $`E_h=[E_0(\delta )E(0)]/\delta `$, where $`E_0(\delta )`$ is the ground state energy at doping $`\delta `$. The energy $`E_h/t`$ is a monotonically increasing function of doping (Fig. 2(a)), showing that the different stripe phases are stable against macroscopic phase separation. From our results we conclude that short-range Coulomb repulsion suffices to obtain populated domain walls over a wide range of doping. The diagonal stripes, stable at low doping $`\delta <0.06`$, are followed by vertical site-centered stripes which compete with bond-centered stripes, both having a considerably larger energy gain than homogenous phases, such as spin spirals. We have verified that the kinetic energy is gained mainly on the sites which belong to the domain walls. Such energy gains are larger at the nonmagnetic domain walls (Fig. 2(a)) than on the magnetic sites of bond-centered domain walls. At the same time the small energy difference between these both quite different states indicates a strong tendency towards transverse stripe fluctuations which might enhance superconducting correlations in the ground state .

We have found that the chemical potential shifts downwards with hole doping, $`\mathrm{\Delta }\mu \delta ^2`$ (Fig. 2(b)), in agreement with the experimental results of Ino et al. , and with the Monte-Carlo simulation of a 2D Hubbard model . Therefore, the charge susceptibility is enhanced towards $`\delta 0`$, reproducing a universal property of the Mott-Hubbard metal-insulator transition .

As both the bond-centered and site-centered stripe phases have the same size of the magnetic unit cell, they give the same pattern in neutron scattering and are thus indistinguishable experimentally. The neutron scattering structure factor $`S(𝐐)`$ in the stripe phase has the maxima shifted away from the $`M=(\pi ,\pi )`$ point to $`𝐐=[(1\pm 2\eta _{\mathrm{vert}})\pi ,\pi ]`$ points for the structures of Fig. 1 \[and to $`𝐐=[\pi ,(1\pm 2\eta _{\mathrm{vert}})\pi ]`$ for equivalent horizontal stripes\]. The present calculations give a linear dependence $`\eta _{\mathrm{vert}}=\delta `$ for $`\delta 1/8`$ and $`\eta _{\mathrm{vert}}=1/8`$ for $`\delta >1/8`$ (Fig. 2(c)). Such a behavior was observed by Yamada et al. , and indicates a unique stability of populated domain walls in the stripe phase. The correlations included within the DMFT and its capability to describe the Mott-Hubbard metal-insulator transition play thereby a crucial role, as other filling and periodicity of the stripe phase are found in HF calculations . Also the points found at low doping (Fig. 2(c)) corresponding to the diagonal stripe structures $`𝐐=[(1\pm 2\eta _{\mathrm{diag}})\pi ,(1\pm 2\eta _{\mathrm{diag}})\pi ]`$ agree perfectly well with the recent neutron experiments of Wakimoto et al. . We find $`\eta _{\mathrm{diag}}\delta /\sqrt{2}`$, where the factor $`1/\sqrt{2}`$ is due to the rhombic lattice constant in diagonal stripe structures as suggested by experiment . This results in the relation $`\eta _{\mathrm{diag}}=\eta _{\mathrm{vert}}/\sqrt{2}`$, and the linear dependence $`\eta _{\mathrm{vert}}\delta `$ holds also for $`\delta <0.06`$ (Fig. 2(c)). Furthermore, our calculations predict vertical SDW domain wall unit cells in the diagonal stripe phase. Thus additional elastic magnetic superlattice peaks should be visible in neutron scattering experiments around $`𝐐=[(1+2\eta _{\mathrm{diag}})\pi /2,(1+2\eta _{\mathrm{diag}})\pi ]`$ with a weight smaller by a factor $`3.7`$, if such phases do exist in heavily underdoped La<sub>2-x-y</sub>Nd<sub>y</sub>Sr<sub>x</sub>CuO<sub>4</sub>.

Let us focus on the spectral function $`A(𝐤,\omega )`$ of the stripe phases shown in Fig. 1. The photoemission $`\omega \mu `$ spectra consist of the lower Hubbard band at an energy $`\omega \mu 4.8t`$ and low-energy states, well separated from the Hubbard band, extending over an energy range of $`2t`$. The QP states known from the dispersion of a single hole in the $`t`$-$`J`$ model survive also in the stripe phase up to $`\delta =0.15`$ and are characterized by a considerable spectral weight and a bandwidth $`2J`$ (here $`J/t=4t/U=1/3`$)  (Figs. 3 and 4). Due to the stripe structure we find that the directions $`\mathrm{\Gamma }X`$ \[$`X=(\pi ,0)`$\] and $`\mathrm{\Gamma }Y`$ \[$`Y=(0,\pi )`$\] are nonequivalent.

At $`\delta =1/12`$ we observe a pseudogap at the $`X`$ point (Fig. 3). The QP weight there is composed out of QP states originating from the dressing of a moving hole by quantum fluctuations in an AF background and localized states from the 1D electronic structure of the site-centered stripe phase . This superposition of QP weight explains the flat band around the $`X`$ point and the Fermi level crossing at $`(\pi ,\pi /4)`$ observed in recent angle-resolved photoemission (ARPES) experiments . On the contrary, the QP’s originating from the 1D features of the stripe phase, are not seen in ARPES around the $`Y`$ point, as the structure factor vanishes , and one only resolves the spin-polaron QP with dispersion $`2J`$.

As the most spectacular result, a gap for charge excitations opens in the underdoped regime at the Fermi energy around $`S=(\pi /2,\pi /2)`$ (Fig. 3). Little or no spectral weight is found at momenta $`𝐤=(\pi /4,\pi /4)`$ and $`𝐤=(0,\pi /4)`$ where, notably, the 1D electronic structure should show Fermi level crossings . This behavior agrees quantitatively with the ARPES measurements on La<sub>2-x</sub>Sr<sub>x</sub>CuO<sub>4</sub>  and La<sub>1.28</sub>Nd<sub>0.6</sub>Sr<sub>0.12</sub>CuO<sub>4</sub> .

In order to understand the gap structure we calculated the electronic structure of $`H=t_{<ij>,\sigma }a_{i\sigma }^{}a_{j\sigma }+_iU_iS_i^z`$, where $`U_i`$ are site-dependent spin potentials in the stripe supercell. Local energy contributions $`V_iU_i|S_i^z|`$ are treated as parameters, where $`V_0=0`$ on the domain wall. We find a condition for vanishing photoemission weight at momentum $`𝐤=(\pi /4,\pi /4)`$, $`V_{0+2l_x}2V_{0+l_x}`$, which is satisfied by the present self-consistent DMFT spin densities, with $`V_{0+2l_x}2.07t`$ and $`V_{0+l_x}0.99t`$ (Fig. 1). The strong renormalization of $`V_i`$ in DMFT is due to charge fluctuations and demonstrates that local correlations play a crucial role in understanding the ARPES spectra of HTSC .

The ARPES spectral weight at $`\delta =1/12`$ around $`\omega \mu 2t`$ entirely originates from bands of the stripe supercell (Fig. 3). As expected, spectral weight is transferred with increasing doping from that energy region to the inverse photoemission $`\omega >\mu `$ (Fig. 4). Finally, we observed that the gaps at the $`Y`$ and $`S`$ point are gradually filled by spectral weight as the stripe order melts.

Summarizing, we have shown that vertical stripe phases with populated domain walls are robust structures in a broad range of $`\delta `$. Their spectral properties show an interesting superposition of the QP’s known from doped 2D antiferromagnets with a 1D metallic behavior. Such experimental features as: (i) the chemical potential shift $`\mathrm{\Delta }\mu \delta ^2`$, (ii) the incommensurability of spin fluctuations, and (iii) the gradual disappearence of the photoemission flat band and the pseudogap (gap) at the $`X`$ ($`S`$) point, find a natural explanation and accompany a gradual crossover from the stripe phases into a (strongly correlated) Fermi liquid with increasing doping.

We thank O. K. Andersen, B. Keimer, T. M. Rice, and J. Zaanen for stimulating discussions. A.M.O. acknowledges the support by the Committee of Scientific Research (KBN) of Poland, Project No. 2 P03B 175 14.