Related papers: Complex electronic states in double layered ruthen…
4$d$ transition metal oxide (TMO) offers an intriguing puzzle for their electronic and magnetic ground state. They are in the cross-over regime of strong spin orbit interaction (SOI) and electron-electron correlation ($U$) with quenched…
The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density…
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using the MR configuration interaction (MRCI) method have been…
In this report, we study in detail the competitor to the FM metallic state at electronic density $x=1/4$ in the CMR regime using the two-orbital double-exchange model with Jahn-Teller lattice distortions on two-dimensional clusters,…
The magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ are elucidated by first-principles density functional calculations. The antiferromagnetic parent state, metallic transition, as well as lattice evolution with…
The ground state properties of random-exchange spin-1/2 Heisenberg antiferromagnets on the square lattice are investigated using a combination of quantum Monte Carlo simulations, exact numerical diagonalizations, and spin wave calculations.…
We study the effect of the coupling between the electronic ground state of high spin alkaline-earth fermionic atoms and their metastable optically excited state, when the system is confined in a one-dimensional chain, and show that the…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
The electronic structures of the metallic and insulating phases of Ca(2-x)Sr(x)RuO(4) (0<= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. For x=0 the ground state is an orbitally non-degenerate…
When a magnetic field confines the carriers of a Fermi sea to their lowest Landau level, electron-electron interactions are expected to play a significant role in determining the electronic ground state. Graphite is known to host a sequence…
(Sr1-xCax)3Ru2O7 is characterized by complex magnetic states, spanning from a long-range antiferromagnetically ordered state over an unusual heavy-mass nearly ferromagnetic (NFM) state to an itinerant metamagnetic (IMM) state. The NFM…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles…
We construct a class of exact ground states of three-dimensional periodic Anderson models (PAMs) -- including the conventional PAM -- on regular Bravais lattices at and above 3/4 filling, and discuss their physical properties. In general,…
The CsCr$_3$Sb$_5$ exhibits superconductivity in close proximity to a density-wave (DW) like ground state at ambient pressure\cite{Liu:2024aa}, however details of the DW is still elusive. Using first-principles density-functional…
At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25…
We study numerically the ground state properties of the one-dimensional quarter-filled strongly correlated electronic system interacting antiferromagnetically with localized $S=1/2$ spins. It is shown that the charge-ordered state is…
Anisotropic magnetic properties of a layered kagome-like system Cu3Bi(SeO3)2O2Br have been studied by bulk magnetization and magnetic susceptibility measurements as well as powder and single-crystal neutron diffraction. At T_N = 27.4 K the…
Spin-1/2 kagome antiferromagnet (AFM) is one of the most studied models in frustrated magnetism since it is a promising candidate to host exotic spin liquid states. However, despite numerous studies using both analytical and numerical…