# References

Effective mass at the surface of a Fermi liquid   

M. Potthoff and W. Nolting

Institut für Physik, Humboldt-Universität zu Berlin, Germany

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Abstract   

Using the dynamical mean-field theory, we calculate the effective electron mass in the Hubbard model on a semi-infinite lattice. At the surface the effective mass is strongly enhanced. Near half-filling this gives rise to a correlation-driven one-electron surface mode.

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Important characteristics of interacting electrons on a lattice can be studied within the Hubbard model. If symmetry-broken phases are ignored, the electron system is generally expected to form a Fermi-liquid state in dimensions $`D>1`$. The effective mass $`m^{}`$ which determines the quasi-particle dispersion close to the Fermi energy, can be substantially enhanced for strong interaction $`U`$. A further enhancement may be possible at the surface of a $`D=3`$ lattice since here the reduced coordination number $`z_s`$ of the surface sites results in a reduced variance $`\mathrm{\Delta }z_s`$ of the free local density of states. This implies the effective interaction $`U/\sqrt{\mathrm{\Delta }}`$ to be larger and thereby a tendency to strengthen correlation effects at the surface. Using the dynamical mean-field theory (DMFT) , we investigate the strongly correlated Hubbard model with uniform nearest-neighbor hopping $`t`$ on a semi-infinite sc(100) lattice at zero temperature. Close to half-filling, the surface effective mass is found to be strongly enhanced compared with the bulk value.

We have generalized DMFT to film geometries . A film consisting of $`d=15`$ layers with the normal along the  direction turns out to be sufficient to simulate the actual sc(100) surface, i. e. bulk properties are recovered at the film center. The lattice problem is mapped onto a set of $`d`$ single-impurity Anderson models (SIAM) which are indirectly coupled via the self-consistency condition of DMFT: $`G_0^{(\alpha )}(E)=\left(G_{\alpha \alpha }(E)^1+\mathrm{\Sigma }_\alpha (E)\right)^1`$. The iterative solution starts with the layer-dependent local self-energy $`\mathrm{\Sigma }_\alpha `$ ($`\alpha =1,\mathrm{},d`$) which determines the layer-dependent on-site elements of the one-electron lattice Green function $`G_{\alpha \alpha }`$ via the (lattice) Dyson equation. The DMFT self-consistency equation then fixes the free impurity Green function $`G_0^{(\alpha )}`$ of the $`\alpha `$-th SIAM. Following the exact-diagonalization approach , we take a finite number of $`n_s`$ sites in the impurity model. The parameters of (the $`\alpha `$-th) SIAM are then obtained by fitting $`G_0^{(\alpha )}`$. Finally, the exact numerical solution of the $`\alpha `$-th SIAM yields a new estimate for $`\mathrm{\Sigma }_\alpha `$ which is required for the next cycle. From the self-consistent solution the effective mass is calculated as $`m_\alpha ^{}=1d\mathrm{\Sigma }_\alpha (0)/dE`$.

The figure shows the bulk mass $`m_b^{}`$ to increase with increasing filling $`n`$. For $`U=2W`$ the system is a Mott-Hubbard insulator at half-filling ($`n=1`$). Consequently, $`m_b^{}`$ diverges for $`n1`$. Up to $`n0.98`$ all layer-dependent masses $`m_\alpha ^{}`$ ($`\alpha =2,3,\mathrm{}`$) are almost equal except for the top-layer mass $`m_s^{}`$ ($`\alpha =1`$). For $`n1`$, $`m_s^{}`$ is considerably enhanced, e. g. $`m_s^{}/m_b^{}=2.4`$ for $`n=0.99`$ .

There is an interesting consequence of this finding: Close to the Fermi energy where damping effects are unimportant, the Green function $`G_{\alpha \beta }(𝐤,E)`$ can be obtained from the low-energy expansion of the self-energy: $`\mathrm{\Sigma }_\alpha (E)=a_\alpha +(1m_\alpha ^{})E+\mathrm{}`$. For each wave vector $`𝐤`$ of the two-dimensional surface Brillouin zone (SBZ), the poles of $`G_{\alpha \beta }(𝐤,E)`$ yield the quasi-particle energies $`\eta _r(𝐤)`$ ($`r=1,\mathrm{},d`$). The $`\eta _r(𝐤)`$ are the eigenvalues of the renormalized hopping matrix $`T_{\alpha \beta }(𝐤)(m_\alpha m_\beta )^{1/2}(ϵ_{\alpha \beta }(𝐤)+\delta _{\alpha \beta }(a_\alpha \mu ))`$ where the non-zero elements of the free hopping matrix are given by $`ϵ_{}(𝐤)ϵ_{\alpha \alpha }(𝐤)=2t(\mathrm{cos}k_x+\mathrm{cos}k_y)`$ and $`ϵ_{}(𝐤)ϵ_{\alpha \alpha \pm 1}(𝐤)=|t|`$. For the semi-infinite system ($`d\mathrm{}`$) the eigenvalues form a continuum of (bulk) excitations at a given $`𝐤`$. A surface excitation can split off the bulk continuum if $`m_s^{}/m_b^{}`$ is sufficiently large. Assuming $`m_\alpha ^{}=m_b^{}`$ for $`\alpha 1`$ and $`m_{\alpha =1}^{}=m_s^{}`$ (cf. Fig. 1), a simple analysis of $`T_{\alpha \beta }(𝐤)`$ yields the following analytical criterion for the existence of a surface mode in the low-energy (coherent) part of the one-electron spectrum ($`r^2m_b^{}/m_s^{}<1`$):

$`{\displaystyle \frac{2r^2}{1r^2}}<\left|{\displaystyle \frac{ϵ_{}\left(𝐤\right)\mu +a_s}{ϵ_{}\left(𝐤\right)}}+{\displaystyle \frac{a_ba_s}{\left(1r^2\right)ϵ_{}\left(𝐤\right)}}\right|.`$   
The evaluation for the present case shows that indeed a surface mode can split off at the $`(0,0)`$ and the $`(\pi ,\pi )`$ points in the SBZ for fillings $`n>0.94`$ and $`n>0.90`$, respectively. The surface modification of $`a_\alpha =\mathrm{\Sigma }_\alpha (0)`$ (second term on the r.h.s) turns out to be unimportant for the effect. The excitation found is thus a correlation-driven surface excitation which is caused by the strong specific surface renormalization of the effective mass.