Signatures of Discontinuity in the Exchange-Correlation Energy Functional Derived from the Subband Electronic Structure of Semiconductor Quantum Wells

The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$ functional, including exchange exactly and correlation in an exact partial way, a discontinuity appears in the $xc$ potential, each time a subband becomes slightly occupied. Exchange and correlation give opposite contributions to the discontinuity, with correlation overcoming exchange. The jump in the intersubband energy is in excellent agreement with experimental data.Comment: 5 pages, 3 figure

Pseudospin anisotropy of trilayer semiconductor quantum Hall ferromagnets

When two Landau levels are brought to a close coincidence between them and with the chemical potential in the Integer Quantum Hall regime, the two Landau levels can just cross or collapse while the external or pseudospin field that induces the alignment changes. In this work, all possible crossings are analyzed theoretically for the particular case of semiconductor trilayer systems, using a variational Hartree-Fock approximation. The model includes tunneling between neighboring layers, bias, intra-layer and inter-layer Coulomb interaction among the electrons. We have found that the general pseudospin anisotropy classification scheme used in bilayers applies also to the trilayer situation, with the simple crossing corresponding to an easy-axis ferromagnetic anisotropy analogy, and the collapse case corresponding to an easy-plane ferromagnetic analogy. An isotropic case is also possible, with the levels just crossing or collapsing depending on the filling factor and the quantum numbers of the two nearby levels. While our results are valid for any integer filling factor $\nu$ (=1,2,3,...), we have analyzed in detail the crossings at $\nu=3$ and $4$, and we have given clear predictions that will help in their experimental search. In particular, the present calculations suggest that by increasing the bias, the trilayer system at these two filling factors can be driven from an easy-plane anisotropy regime to an easy-axis regime, and then can be driven back to the easy-plane regime. This kind of reentrant behavior is an unique feature of the trilayers, compared with the bilayers

Coulomb and tunneling coupled trilayer systems at zero magnetic field

The ground-state electronic configuration of three coupled bidimensional electron gases has been determined using a variational Hartree-Fock approach, at zero magnetic field. The layers are Coulomb coupled, and tunneling is present between neighboring layers. In the limit of small separation between layers, the tunneling becomes the dominant energy contribution, while for large distance between layers the physics is driven by the Hartree electrostatic energy. Transition from tunneling to hartree dominated physics is shifted towards larger layer separation values as the total bidimensional density of the trilayers decreases. The inter-layer exchange helps in stabilize a "balanced" configuration, where the three layers are approximately equally occupied; most of the experiments are performed in the vicinity of this balanced configuration. Several ground-state configurations are consequence of a delicate interplay between tunneling and inter-subband exchange

Kohn-Sham Exchange Potential for a Metallic Surface

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab geometry. The Kohn-Sham exact-exchange potential $V_{x}(z)$ has been generated by using the Optimized Effective Potential method, through an accurate numerical solution, imposing the correct boundary condition. It has been proved analytically, and confirmed numerically, that $V_{x}(z\to \infty)\to - e^{2}/z$; this conclusion is not affected by the inclusion of correlation effects. Also, the exact-exchange potential develops a shoulder-like structure close to the interface, on the vacuum side. The issue of the classical image potential is discussed.Comment: Phys. Rev. Lett. (to appear

Position-dependent exact-exchange energy for slabs and semi-infinite jellium

The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the semi-infinite (SI) jellium model. For jellium slabs, we prove analytically and numerically that in the vacuum region far away from the surface $\varepsilon_{x}^{\text{Slab}}(z \to \infty) \to - e^{2}/2z$, {\it independent} of the bulk electron density, which is exactly half the corresponding exact-exchange potential $V_{x}(z \to \infty) \to - e^2/z$ [Phys. Rev. Lett. {\bf 97}, 026802 (2006)] of density-functional theory, as occurs in the case of finite systems. The fitting of $\varepsilon_{x}^{\text{Slab}}(z)$ to a physically motivated image-like expression is feasible, but the resulting location of the image plane shows strong finite-size oscillations every time a slab discrete energy level becomes occupied. For a semi-infinite jellium, the asymptotic behavior of $\varepsilon_{x}^{\text{SI}}(z)$ is somehow different. As in the case of jellium slabs $\varepsilon_{x}^{\text{SI}}(z \to \infty)$ has an image-like behavior of the form $\propto - e^2/z$, but now with a density-dependent coefficient that in general differs from the slab universal coefficient 1/2. Our numerical estimates for this coefficient agree with two previous analytical estimates for the same. For an arbitrary finite thickness of a jellium slab, we find that the asymptotic limits of $\varepsilon_{x}^{\text{Slab}}(z)$ and $\varepsilon_{x}^{\text{SI}}(z)$ only coincide in the low-density limit ($r_s \to \infty$), where the density-dependent coefficient of the semi-infinite jellium approaches the slab {\it universal} coefficient 1/2.Comment: 26 pages, 7 figures, to appear in Phys. Rev.

Evidence of breakdown of the spin symmetry in diluted 2D electron gases

Recent claims of an experimental demonstration of spontaneous spin polarisation in dilute electron gases \cite{young99} revived long standing theoretical discussions \cite{ceper99,bloch}. In two dimensions, the stabilisation of a ferromagnetic fluid might be hindered by the occurrence of the metal-insulator transition at low densities \cite{abra79}. To circumvent localisation in the two-dimensional electron gas (2DEG) we investigated the low populated second electron subband, where the disorder potential is mainly screened by the high density of the first subband. This letter reports on the breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of the exchange and correlation terms of the Coulomb interaction, as determined from the energies of the collective charge and spin excitations. Inelastic light scattering experiments and calculations within the time-dependent local spin-density approximation give strong evidence for the existence of a ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte

Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas

The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional Theory (DFT) at zero temperature. The quasi two-dimensional electron gas (2DEG) is used as an illustrative example. The main findings are that the KS exchange potential builds a significant barrier-like structure under slight population of the second subband, and that both the asymptotic value of the KS exchange potential and the inter-subband energy jump discontinuously at the one-subband (1S) -> two-subband (2S) transition. The results obtained in this system offer new insights on open problems of semiconductors, such as the band-gap underestimation and the band-gap renormalization by photo-excited carriers.Comment: 7 pages, 3 figures, uses epl.cls(included), accepted for publication in Europhysics Letter