arXiv subjects

C. R. Proetto

Publications and source records attributed to C. R. Proetto.

32 records · Page 2Linked to original sources

arXiv2008

Dependence of response functions and orbital functionals on occupation numbers

Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground state Slater determinant. The variational calculation of the corresponding exchange-correlation potentials with the Optimized Effective Potential (OEP) method therefore also requires a variation of the occupation numbers with respect to a variation in the effective single-particle potential, which is usually not taken into account. Here it is shown under which circumstances this procedure is justified.

cond-mat.mtrl-sci↗

arXiv2008

Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the vacuum side of the jellium surface and at a distance $z$ that is larger than the slab thickness, the exchange-only Kohn-Sham potential is found to be image-like ($\sim -e^2/z$) but with a coefficient that differs from that of the classical image potential $V_{im}(z)=-e^2/4z$. The three OEP contributions to the surface energy (kinetic, electrostatic, and exchange) are found to oscillate as a function of the slab thickness, as occurs in the case of the corresponding calculations based on the use of single-particle orbitals and energies obtained in the Local Density Approximation (LDA). The OEP work function presents large quantum size effects that are absent in the LDA and which reflect the intrinsic derivative discontinuity of the exact Kohn-Sham potential.

cond-mat.other↗

arXiv2007

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.

cond-mat.mes-hall↗

arXiv2006

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.

cond-mat.other↗

arXiv2006

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.

cond-mat.mtrl-sci↗

arXiv2005

Two-state behaviour of Kondo trimers

The electronic properties and spectroscopic features of a magnetic trimer with a Kondo-like coupling to a non-magnetic metallic substrate are analyzed at zero temperature. The substrate density of states is depressed in the trimer neighbourhood, being exactly zero at the substrate chemical potential. The size of the resonance strongly depends on the magnetic state of the trimer, and exhibits a two-state behavior. The geometrical dependence of these results agree qualitatively with recent experiments and could be reproduced in a triangular quantum dot arrangement.

cond-mat.mes-hall↗

arXiv2005

Coulomb interaction effects on the electronic structure of radial polarized excitons in nanorings

The electronic structure of radially polarized excitons in structured nanorings is analyzed, with emphasis in the ground-state properties and their dependence under applied magnetic fields perpendicular to the ring plane. The electron-hole Coulomb attraction has been treated rigorously, through numerical diagonalization of the full exciton Hamiltonian in the non-interacting electron-hole pairs basis. Depending on the relative weight of the kinetic energy and Coulomb contributions, the ground-state of polarized excitons has "extended" or "localized" features. In the first case, corresponding to small rings dominated by the kinetic energy, the ground-state shows Aharonov-Bohm (AB) oscillations due to the individual orbits of the building particles of the exciton. In the localized regime, corresponding to large rings dominated by the Coulomb interaction, the only remaining AB oscillations are due to the magnetic flux trapped between the electron and hole orbits. This dependence of the exciton, a neutral excitation, on the flux difference confirms this feature as a signature of Coulomb dominated polarized excitons. Analytical approximations are provided in both regimens, which accurate reproduce the numerical results.

cond-mat.mes-hall↗

arXiv2005

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.

cond-mat.other↗

arXiv2004

Evidence of spontaneous spin polarization in the two-dimensional electron gas

Density-functional calculations using an exact exchange potential for a two-dimensional electron gas (2DEG) formed in a GaAs single quantum well predict the existence of a spin-polarized phase, when an excited subband becomes slightly populated. Direct experimental evidence is obtained from low temperature and low excitation-power photoluminescence (PL) spectra which display the sudden appearance of a sharp emission peak below the energy of the optical transition from the first excited electron subband upon its occupation. The behavior of this PL feature in magnetic fields applied in-plane as well as perpendicular to the 2DEG indicate the formation of spin-polarized domains in the excited subband with in-plane magnetization. For it speaks also the strong enhancement of exchange-vertex corrections observed in inelastic light scattering spectra by spin-density excitations of a slightly occupied first-excited subband.

cond-mat.mes-hall↗

arXiv2002

Exact-exchange density-functional theory for quasi-two-dimensional electron gases

A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without approximations. When more subbands are occupied the exact-exchange potential is obtained numerically. The theory shows that, in contradiction with LDA, the exact-exchange potential exhibits discontinuities and the system suffers a zero-temperature first-order transition each time a subband is occupied. Results suggesting that the translational symmetry might be spontaneously broken at zero temperature are presented. An extension of the theory to finite temperatures allows to describe a drop in the intersubband spacing in good quantitative agreement with recent experiments.

cond-mat↗

arXiv2002

Exact-Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas

A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art Variational Quantum Monte Carlo (VMC) numerical simulations for a three-dimensional electron gas under a strong external potential. The VMC results, extremely demanding from the computational point of view, could be considered as a benchmark for the present theory. We observe a remarkable qualitative and quantitative agreement between both methods from the comparison of the exchange-hole densities, exchange-energy densities, and total exchange-energies per particle. This agreement is increasingly improved with the strength of the external potential when the electron gas becomes quasi-two-dimensional.

cond-mat↗

arXiv2001

Kondo and anti-Kondo resonances in transport through nanoscale devices

We study the current through a quantum wire side coupled to a quantum dot, and compare it with the case of an embedded dot. The system is modeled by the Anderson Hamiltonian for a linear chain, with one atom either coupled to (side-dot) or substituted by (embedded dot) a magnetic impurity. For realistic (small) hopping of the dot to the rest of the system, an exact relationship between both conductivities holds. We calculate the temperature dependence for moderate values of the Coulomb repulsion U using an interpolative perturbative scheme. For sufficiently large U and temperature greater than the Kondo temperature, the conductance as a function of gate voltage displays two extrema.

cond-mat.str-el↗

arXiv2001

Kondo resonances and Fano antiresonances in transport through quantum dots

The transmission of electrons through a non-interacting tight-binding chain with an interacting side quantum dot (QD) is analized. When the Kondo effect develops at the dot the conductance presents a wide minimum, reaching zero at the unitary limit. This result is compared to the opposite behaviour found in an embedded QD. Application of a magnetic field destroys the Kondo effect and the conductance shows pairs of dips separated by the charging energy U. The results are discussed in terms of Fano antiresonances and explain qualitatively recent experimental results.

cond-mat.str-el↗

arXiv2001

Exchange instability of the two-dimensional electron gas in semiconductor quantum wells

A two-dimensional (2D) electron gas formed in a modulation-doped GaAs/AlGaAs single quantum well undergoes a first-order transition when the first excited subband is occupied with electrons, as the Fermi level is tuned into resonance with the excited subband by applying a dc voltage. Direct evidence for this effect is obtained from low-temperature photoluminescence spectra which display the sudden renormalization of the intersubband energy $E_{01}$ upon the abrupt occupation of the first excited subband. Calculations within density-functional theory, which treat the 2D exchange potential {\it exactly}, show that this thermodynamical instability of the electron system is mainly driven by {\it intersubband} terms of the exchange Coulomb interaction. From temperature-dependent measurements the existence of a critical point at $T_c = 35\pm 5$ K is inferred.

cond-mat.mes-hall↗