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Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-TTF)2X family of organic charge transfer salts yields a complex phase diagram with magnetic, superconducting, Mott insulating, and even spin liquid phases. With extensive density functional theory calculations we refresh the(More)
The discovery of a new family of high-T(C) materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent: for example, layers of iron tetrahedrally coordinated by arsenic are crucial structural ingredients. It is also now well established that the parent(More)
Contrary to previous studies that classify Na(2)IrO(3) as a realization of the Heisenberg-Kitaev model with a dominant spin-orbit coupling, we show that this system represents a highly unusual case in which the electronic structure is dominated by the formation of quasimolecular orbitals (QMOs), with substantial quenching of the orbital moments. The QMOs(More)
Electronic states with non-trivial topology host a number of novel phenomena with potential for revolutionizing information technology. The quantum anomalous Hall effect provides spin-polarized dissipation-free transport of electrons, while the quantum spin Hall effect in combination with superconductivity has been proposed as the basis for realizing(More)
In view of recent controversy regarding the orbital order in the frustrated spinel ZnV(2)O(4), we analyze the orbital and magnetic ground state of this system within an ab initio density functional theory approach. While local density approximation+Hubbard U calculations in the presence of a cooperative Jahn-Teller distortion stabilize an A-type staggered(More)
Low-dimensional electron systems fabricated from quantum matter have in recent years become available and are being explored with great intensity. This article gives an overview of the fundamental properties of such systems and summarizes the state of the field. We furthermore present and consider the concept of artificial atoms fabricated from quantum(More)
Based on density functional calculations, we propose a possible orbital ordering in MnV2O4 which consists of orbital chains running along crystallographic a and b directions with orbitals rotated alternatively by about 45 degrees within each chain. We show that the consideration of correlation effects as implemented in the local spin density approximation(More)
We investigate the effect of Na intercalation in the layered Mott insulator TiOCl within the framework of density functional theory. We show that the system remains always insulating for all studied Na concentrations, and the evolution of the spectral weight upon Na doping is consistent with recent photoemission experiments. We predict the Na-doped(More)
There is a growing interest in the development of single-component molecular conductors based on neutral organic radicals that are mainly formed by delocalized planar radicals, such as phenalenyl or thiazolyl radicals. However, there are no examples of systems based on nonplanar and spin-localized C-centered radicals exhibiting electrical conductivity due(More)
We determine the electronic structure of the one-dimensional spin- 1 / 2 Heisenberg compound gamma-LiV2O5, which has two inequivalent vanadium ions, V(1) and V(2), via density-functional calculations. We find a relative V(1)-V(2) charge ordering of roughly 70:30. We discuss the influence of the charge ordering on the electronic structure and the magnetic(More)