Ab-initio procedure for effective models of correlated materials with entangled band structure

We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$ space'') and the rest of the space ("$r$ space''). The low-energy model is constructed for the $d$ space by eliminating the degrees of freedom of the $r$ space. The thus derived model contains the strength of electron correlation expressed by a partially screened Coulomb interaction, calculated in the constrained random-phase-approximation (cRPA) where screening channels within the $d$ space, $P_d$, are subtracted. One conceptual problem of this established downfolding method is that for entangled bands it is not clear how to cut out the $d$ space and how to distinguish $P_d$ from the total polarization. Here, we propose a simple procedure to overcome this difficulty. In our scheme, the $d$ subspace is cut out from the Hilbert space of the Kohn Sham eigenfunctions with the help of a procedure to construct a localized Wannier basis. The $r$ subspace is constructed as the complementary space orthogonal to the $d$ subspace. After this disentanglement, $P_d$ becomes well defined. Using the disentangled bands, the effective parameters are uniquely determined in the cRPA. The method is successfully applied to 3$d$ transition metals.Comment: 14 pages, 4 figure

Search for α\alpha-cluster states in even-even Cr isotopes

The $\alpha + \mathrm{core}$ structure is investigated in even-even Cr isotopes from the viewpoint of the local potential model. The comparison of $Q_{\alpha}/A$ values for even-even Cr isotopes and even-even $A = 46,54,56,58$ isobars indicates that $^{46}$Cr and $^{54}$Cr are the most favorable even-even Cr isotopes for $\alpha$-clustering. The ground state bands of the two Cr isotopes are calculated through a local $\alpha + \mathrm{core}$ potential with two variable parameters. The calculated spectra give a very good description of most experimental $^{46}$Cr and $^{54}$Cr levels. The reduced $\alpha$-widths, rms intercluster separations and $B(E2)$ transition rates are determined for the ground state bands. The calculations reproduce the order of magnitude of the available experimental $B(E2)$ values without using effective charges and indicate that the first members of the ground state bands present a stronger $\alpha$-cluster character. The volume integral per nucleon pair and rms radius obtained for the $\alpha+^{50}$Ti potential are consistent with those reported previously in the analysis of $\alpha$ elastic scattering on $^{50}$Ti

Realistic many-body models for Manganese Monoxide under pressure

In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of density-functional based methods with the virtues of Hubbard-like Hamiltonians, requires the joint ab initio construction of transfer integrals and interaction matrix elements (like the Hubbard U) in a localized basis set. In this work, we employ the scheme of maximally localized Wannier functions and the constrained random phase approximation to create effective low-energy models for Manganese monoxide, and track their evolution under external pressure. We find that in the low pressure antiferromagnetic phase, the compression results in an increase of the bare Coulomb interaction for specific orbitals. As we rationalized in recent model considerations [Phys. Rev. B 79, 235133 (2009)], this seemingly counter-intuitive behavior is a consequence of the delocalization of the respective Wannier functions. The change of screening processes does not alter this tendency, and thus, the screened on-site component of the interaction - the Hubbard U of the effective low-energy system - increases with pressure as well. The orbital anisotropy of the effects originates from the orientation of the orbitals vis-a-vis the deformation of the unit-cell. Within the high pressure paramagnetic phase, on the other hand, we find the significant increase of the Hubbard U is insensitive to the orbital orientation and almost exclusively owing to a substantial weakening of screening channels upon compression.Comment: 13 pages, 6 figure

Circuit design tool. User's manual, revision 2

The CAM chip design was produced in a UNIX software environment using a design tool that supports definition of digital electronic modules, composition of these modules into higher level circuits, and event-driven simulation of these circuits. Our design tool provides an interface whose goals include straightforward but flexible primitive module definition and circuit composition, efficient simulation, and a debugging environment that facilitates design verification and alteration. The tool provides a set of primitive modules which can be composed into higher level circuits. Each module is a C-language subroutine that uses a set of interface protocols understood by the design tool. Primitives can be altered simply by recoding their C-code image; in addition new primitives can be added allowing higher level circuits to be described in C-code rather than as a composition of primitive modules--this feature can greatly enhance the speed of simulation

A theory of new type of heavy-electron superconductivity in PrOs_4Sb_12: quadrupolar-fluctuation mediated odd-parity pairings

It is shown that unconventional nature of superconducting state of PrOs_4Sb_12, a Pr-based heavy electron compound with the filled-Skutterudite structure, can be explained in a unified way by taking into account the structure of the crystalline-electric-field (CEF) level, the shape of the Fermi surface determined by the band structure calculation, and a picture of the quasiparticles in f$^{2}$-configuration with magnetically singlet CEF ground state. Possible types of pairing are narrowed down by consulting recent experimental results. In particular, the chiral "p"-wave states such as p_x+ip_y is favoured under the magnetic field due to the orbital Zeeman effect, while the "p"-wave states with two-fold symmetery such as p_x can be stabilized by a feedback effect without the magnetic field. It is also discussed that the double superconducting transition without the magnetic field is possible due to the spin-orbit coupling of the "triplet" Cooper pairs in the chiral state.Comment: 12 pages, 2 figures, submitted to J. Phys.: Condens. Matter Lette