Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userHalf-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters
132
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the many-body problem is addressed via the Variational Cluster Approach. The density of states obtained in the calculation shows a strong spectral weight transfer towards the Fermi level in the occupied conducting majority spin channel with respect to the uncorrelated case, as well as states with vanishing quasiparticle weight in the minority spin gap. Although the two features produce competing effects, the overall outcome is a strong reduction of the spin polarisation at the Fermi level with respect to the uncorrelated case. This result emphasizes the importance of correlation in this material.
rate research
Read More
Using the recently developed Nth-order muffin-tin-orbital (NMTO) based downfolding technique we revisit the electronic properties of half-metallic ferromagnets, the semi-Heusler NiMnSb and rutile CrO2. The NMTO Wannier orbitals for the Mn-d and Cr-t2g manifolds are constructed and the mechanism of chemical bonding is discussed. The effective hopping Hamiltonian parameters are calculated using a NMTO downfolded basis set. We propose model Hamiltonian parameters with possibly minimal basis sets for both half-metallic ferromagnetic alloys.
The $alpha$ phase of $Ga_{2}O_{3}$ is an ultra-wideband semiconductor with potential power electronics applications. In this work, we calculate the low field electron mobility in $alpha-Ga_{2}O_{3}$ from first principles. The 10 atom unit cell contributes to 30 phonon modes and the effect of each mode is taken into account for the transport calculation. The phonon dispersion and the Raman spectrum are calculated under the density functional perturbation theory formalism and compared with experiments. The IR strength is calculated from the dipole moment at the $Gamma$ point of the Brillouin zone. The electron-phonon interaction elements (EPI) on a dense reciprocal space grid is obtained using the Wannier interpolation technique. The polar nature of the material is accounted for by interpolating the non-polar and polar EPI elements independently as the localized nature of the Wannier functions are not suitable for interpolating the long-range polar interaction elements. For polar interaction the full phonon dispersion is taken into account. The electron mobility is then calculated including the polar, non-polar and ionized impurity scattering.
A numerical approach is presented that allows to compute nonequilibrium steady state properties of strongly correlated quantum many-body systems. The method is imbedded in the Keldysh Greens function formalism and is based upon the idea of the variational cluster approach as far as the treatment of strong correlations is concerned. It appears that the variational aspect is crucial as it allows for a suitable optimization of a reference system to the nonequilibrium target state. The approach is neither perturbative in the many-body interaction nor in the field, that drives the system out of equilibrium, and it allows to study strong perturbations and nonlinear responses of systems in which also the correlated region is spatially extended. We apply the presented approach to non-linear transport across a strongly correlated quantum wire described by the fermionic Hubbard model. We illustrate how the method bridges to cluster dynamical mean-field theory upon coupling two baths containing and increasing number of uncorrelated sites.
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the absence of ab initio theory, the surprises embodied in the experimental data were imputed to effects of dynamical correlations. We summarize results of ab initio investigations of linear response, performed within time-dependent density-functional theory (TDDFT), in which the unexpected features of the observed spectra are shown to be due to band-structure effects. Contrary to conventional wisdom, the response cannot be understood universally, in terms of a simple scaling with the density, on going from metal to metal (e.g., through the alkali series) --even the shape of the dispersion curve for the plasmon energy is system-specific. The second part of this article starts out with the observation that a similar ab initio study of systems with more complex electronic structures would require the availability of a realistic approximation for the dynamical many-body kernel entering the density-response function in TDDFT. Thus, we outline a diagrammatic alternative, framed within the conserving-approximation method of Baym and Kadanoff. Using as a benchmark the band gap of Si obtained in the GW approximation, together with a diagrammatic (and conserving) solution of the ensuing Bethe-Salpeter equation, we discuss issues involving conservation laws, self-consistency, and sum rules. These conceptual issues are particularly important for the development of ab initio methods for the study of dynamical response and quasiparticle band structure of strongly-correlated materials. We argue that inclusion of short-range correlations absent in the GW approximation is a must, even in Si.
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495 mu_{B}$ on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hunds splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens up a new pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
