Ground State Properties of Simple Elements from GW Calculations

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear augmented plane wave (FLAPW) method at each iteration of a self-consistent cycle. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground state properties calculated for Na, Al, and Si compare well with experimental data.Comment: 4 pages, 3figure

Spin Polarization Dependence of Carrier Effective Mass in Semiconductor Structures: Spintronic Effective Mass

We introduce the concept of a spintronic effective mass for spin-polarized carriers in semiconductor structures, which arises from the strong spin-polarization dependence of the renormalized effective mass in an interacting spin-polarized electron system. The majority-spin many-body effective mass renormalization differs by more than a factor of 2 at rs=5 between the unpolarized and the fully polarized two-dimensional system, whereas the polarization dependence (~15%) is more modest in three dimensions around metallic densities (rs~5). The spin-polarization dependence of the carrier effective mass is of significance in various spintronic applications.Comment: Final versio

Dynamical mean field study of the Mott transition in the half-filled Hubbard model on a triangular lattice

We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ are varied. This work also presents a comparison between DMFT and finite size determinant Quantum Monte Carlo (DQMC) and a discussion of the advantages and limitations of both methods.Comment: 7 pages, 5 figure

Absence of halfmetallicity in defect-free Cr, Mn-delta-doped Digital Magnetic Heterostructures

We present results of a combined density functional and many-body calculations for the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures obtained by doping GaAs with Cr and Mn. While local density approximation/(+U) predicts half-metallicity in these defect-free delta-doped heterostructures, we demonstrate that local many-body correlations captured by Dynamical Mean Field Theory induce within the minority spin channel non-quasiparticle states just above $E_F$. As a consequence of the existence of these many-body states the half-metallic gap is closed and the carriers spin polarization is significantly reduced. Below the Fermi level the minority spin highest valence states are found to localize more on the GaAs layers being independent of the type of electronic correlations considered. Thus, our results confirm the confinement of carriers in these delta-doped heterostructures, having a spin-polarization that follow a different temperature dependence than magnetization. We suggest that polarized hot-electron photoluminescence experiments might bring evidence for the existence of many-body states within the minority spin channel and their finite temperature behavior.Comment: 10 pages 8 figures, submitted to PR

Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3

Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the charge-self-consistent LDA+dynamical mean-field theory (DMFT) methodology based on projected local orbitals for the LDA+DMFT interface and a tailored pseudopotential framework into action in order to address such thermodynamics of realistic strongly correlated systems. Namely a case study for the electronic phase diagram of the well-known prototype Mott-phenomena system V$_2$O$_3$ at higher temperatures is presented. We are able to describe the first-order metal-to-insulator transitions with negative pressure and temperature from the self-consistent computation of the correlated total energy in line with experimental findings.Comment: 12 pages, 15 figures, new data adde

Comparison between a diagrammatic theory for the BCS-BEC crossover and Quantum Monte Carlo results

Predictions for the chemical potential and the excitation gap recently obtained by our diagrammatic theory for the BCS-BEC crossover in the superfluid phase are compared with novel Quantum Monte Carlo results at zero temperature now available in the literature. A remarkable agreement is found between the results obtained by the two approachesComment: 3 pages, 2 figure

Energy spectrum and effective mass using a non-local 3-body interaction

We recently proposed a nonlocal form for the 3-body induced interaction that is consistent with the Fock space representation of interaction operators but leads to a fractional power dependence on the density. Here we examine the implications of the nonlocality for the excitation spectrum. In the two-component weakly interacting Fermi gas, we find that it gives an effective mass that is comparable to the one in many-body perturbation theory. Applying the interaction to nuclear matter, it predicts a large enhancement to the effective mass. Since the saturation of nuclear matter is partly due to the induced 3-body interaction, fitted functionals should treat the effective mass as a free parameter, unless the two- and three-body contributions are determined from basic theory.Comment: 7 pages, 1 figure; V2 has a table showing the 3-body energies for two phenomenological energy-density functional

An effective theory of Feshbach resonances and many-body properties of Fermi gases

For calculating low-energy properties of a dilute gas of atoms interacting via a Feshbach resonance, we develop an effective theory in which the parameters that enter are an atom-molecule coupling strength and the magnetic moment of the molecular resonance. We demonstrate that for resonances in the fermionic systems $^{6}$Li and $^{40}$K that are under experimental investigation, the coupling is so strong that many-body effects are appreciable even when the resonance lies at an energy large compared with the Fermi energy. We calculate a number of many-body effects, including the effective mass and the lifetime of atomic quasiparticles in the gas.Comment: 4 pages, 1 figure, NORDITA-2003-21 C

Diagrammatic calculation of thermodynamical quantities in nuclear matter

In medium T-matrix calculations for symmetric nuclear matter at zero and finite temperatures are presented. The internal energy is calculated from the Galitskii-Koltun's sum rule and from the summation of the diagrams for the interaction energy. The pressure at finite temperature is obtained from the generating functional form of the thermodynamic potential. The entropy at high temperature is estimated and compared to expressions corresponding to a quasiparticle gas.Comment: 9 pages, 5 figure

Energy-weighted density matrix embedding of open correlated chemical fragments

We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented in Phys. Rev. B, 98, 235132 (2018), is here extended to account for realistic long-range interactions and broken symmetry states. The scheme allows for a systematically improvable description in the range of correlated fluctuations out of the fragment into the system, via a self-consistent optimization of a coupled auxiliary mean-field system. It is discussed that the method has rigorous limits equivalent to existing quantum embedding approaches of both dynamical mean-field theory, as well as density matrix embedding theory, to which this method is compared, and the importance of these correlated fluctuations is demonstrated. We derive a self-consistent local energy functional within the scheme, and demonstrate the approach for Hydrogen rings, where quantitative accuracy is achieved despite only a single atom being explicitly treated.Comment: 14 pages, 8 figure