相关论文: Ab initio study of charge order in Fe3O4

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

Phase diagram of half-doped perovskite manganites is studied within the extended double-exchange model. To demonstrate the role of orbital degrees of freedom both one- and two-orbital models are examined. A rich phase diagram is obtained in…

We study numerically the one-dimensional ferromagnetic Kondo lattice. This model is widely used to describe nickel and manganese perovskites. Due to the competition between double and super-exchange, we find a region where the formation of…

Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…

Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…

Synthesis, thermodynamic properties, and microscopic magnetic model of ilinskite-type KCu$_{5}$O$_2$(SeO$_3$)$_2$Cl$_3$ built by corner-sharing Cu$_4$ tetrahedra are reported, and relevant magnetostructural correlations are discussed.…

I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…

Magnetic rare-earth orthoferrites $R$FeO$_3$ host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be…

The atomic structures, electronic band structures and magnetic properties of monolayer FeSe and FeSe$_{0.5}$Te$_{0.5}$ of different configurations have been systematically investigated via first-principles calculations with the inclusion of…

We analyze the charge- and spin response functions of rare-earth nickelates RNiO3 and their heterostructures using random-phase approximation in a two-band Hubbard model. The inter-orbital charge fluctuation is found to be the driving…

Experimental evidence of the magnetic resonance in the antiferro-quadrupole phase of CeB6 is reported. We have shown that below orbital ordering temperature a new magnetic contribution from localized magnetic moments (LMM) emerge and gives…

In this Letter we report high-resolution synchrotron X-ray powder diffraction and transmission electron microscope analysis of Mn-substituted LaFeAsO samples, demonstrating that a static incommensurate modulated structure develops across…

Charge order in kagome metals is of extensive current interest. Recently, a charge density wave was discovered in the magnetic binary kagome metal FeGe. In analogy to its predecessor, the non-magnetic $A$V$_3$Sb$_5$ ($A$=K, Cs, Rb), the…

We present electronic structure calculations for the one-dimensional magnetic chain compounds Ca_3CoRhO_6 and Ca_3FeRhO_6. The calculations are based on density functional theory and the local density approximation. We use the augmented…

In this contribution to the special issue on multiferroics we focus on multiferroicity driven by different forms of charge ordering. We will present the generic mechanisms by which charge ordering can induce ferroelectricity in magnetic…

The charge ordering phenomena in quasi two-dimensional 1/4-filled organic compounds (ET)_2X (ET=BEDT-TTF) are investigated theoretically for the $\theta$ and $\alpha$-type structures, based on the Hartree approximation for the extended…

In strongly correlated electronic systems, several novel physical properties are induced by the orbital degree of freedom. In particular, orbital degeneracy near the Fermi level leads to spontaneous symmetry breaking, such as the nematic…

We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale nature of the antiferromagnetic (AFM) and superconducting (SC)…

In this study, the magnetic ground state of iridium perovskites (Sr$_{n+1}$Ir$_{n}$O$_{3n+1}$, where $n=1$, 2, and $\infty$) was considered using muon spin spectroscopy ($\mu$SR). When probed by muons in Sr$_2$IrO$_4$ and Sr$_3$Ir$_2$O$_7$…

Precise neutron-scattering experiments on La$_{1.88-y}$Sr$_{0.12+y}$Cu$_{0.99}$R$_{0.01}$O$_4$ ($y$=0 for R=Cu, Zn and $y$=0.01 for R=Ga, Fe) were performed to examine the stability of stripe order in cuprate oxides through impurity…