Related papers: Breakdown of the Hund's Rule in CuFeAs
We use different types of determinantal Hartree-Fock (HF) wave functions to calculate variational bounds for the ground state energy of spin-half fermions in volume V_0, with mass m, electric charge zero, and magnetic moment mu, which are…
Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…
In order to understand magnetic behavior observed in CmO$_2$ with non-magnetic ground state, we numerically evaluate magnetic susceptibility on the basis of a seven-orbital Anderson model with spin-orbit coupling. Naively we do not expect…
We perform realistic first-principles calculations of iron chalcogenides and ruthenate based materials to identify experimental signatures of Hund's coupling induced correlations in these systems. We find that FeTe and K$_x$Fe$_{2-y}$Se$_2$…
Despite of the importance of magnetism in possible relation to other key properties in iron-based superconductors, its understanding is still far from complete especially for FeSe systems. On one hand, the origin of the absence of magnetic…
In this paper, a generalization of standard spin fluctuation theory is considered which takes into account orbital degeneracy effects which are critical for describing f electrons. This theory leads to an instability for a superconducting…
Ground state properties of the repulsive Hubbard model on a cubic lattice are investigated by means of the auxiliary-field quantum Monte Carlo method. We focus on low-density systems with varying on-site interaction $U/t$, as a model…
We theoretically investigate the ground state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons are treated within the local spin density approximations of Density Functional theory (DFT)…
Quasiperiodic structures possess long range positional order, but are freed of constraints imposed by translational invariance. For spins interacting via Heisenberg couplings, one may expect therefore to find novel magnetic configurations…
We present an exact ground state solution of a one-dimensional electronic model for transition-metal oxides in the strong coupling limit. The model contains doubly degenerated orbit for itinerant electrons and the Hund coupling between the…
The Gutzwiller technique has long been known as a method to include correlations in electronic structure calculations. Here we implement an ab-initio Gutzwiller+LDA calculation, and apply it to a classic problem, the ferromagnetism of bulk…
We complete the analysis initiated in [5] on the micromagnetics of cubic ferromagnets in which the role of magnetostriction is significant. We prove ansatz-free lower bounds for the scaling of the total micromagnetic energy including…
The paper considers the effects of random fluctuations of the local spin connectivities (fluctuations of the geometry) on ground state properties of a two-dimensional quantum antiferromagnet. We analyse the behavior of spins described by…
We investigate grain boundaries (GBs) in the cubic inverse Heusler phase Fe$_2$CoGa by means of first principles calculations based on density functional theory. Besides the energetic stability, the analysis focuses on the magnetic…
We present results on the effects of spin-orbit coupling on the electronic structure of few-electron interacting quantum dots. The ground-state properties as a function of the number of electrons in the dot $N$ are calculated by means of…
Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic…
Recently proposed local-correlation-driven pairing mechanism, describing ferromagnetic phases (FM1 and FM2) coexisting with spin-triplet superconductivity (SC) within a single orbitally degenerate Anderson lattice model, is extended to the…
Magnetism of the binary intermetallic compound MnGa$_4$ is re-investigated. Band-structure calculations predict antiferromagnetic behavior in contrast to Pauli paramagnetism reported previously. Magnetic susceptibility measurements on…
The magnetic properties of the two-channel periodic Anderson model for uranium ions, comprised of a quadrupolar and a magnetic doublet are investigated through the crossover from the mixed-valent to the stable moment regime using dynamical…
Nagaoka's theorem on ferromagnetism in the Hubbard model with one electron less than half filling is generalized to the case where all possible nearest-neighbor Coulomb interactions (the density-density interaction $V$, bond-charge…