相关论文: Ab initio study of charge order in Fe3O4
We report on a comprehensive study of the electronic and magnetic structure of the striped nickelate La5/3Sr1/3NiO4. The investigation is carried out using band structure calculations based on density functional theory. A magnetic structure…
In frustrated magnetic systems, the competition amongst interactions can introduce extremely high degeneracy and prevent the system from readily selecting a unique ground state. In such cases, the magnetic order is often exquisitely…
We consider doping of non-magnetic impurities in the spin-1/2, 1/5-depleted square lattice. This structure, whose undoped phase diagram offers both magnetically ordered and spin-liquid ground states, is realized physically in CaV_4O_9.…
Inelastic neutron scattering results on magnetite (Fe3O4) show a large splitting in the acoustic spin wave branch, producing a 7 meV gap midway to the Brillouin zone boundary at q = (0,0,1/2) and E = 43 meV. The splitting occurs below the…
Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
Charge ordering, dielectric permittivity and local structure of La5/3Sr1/3NiO4 system have been explored X-ray charge scattering, complex dielectric impedance spectroscopy, and extended X-ray absorption fine structure (EXAFS) measurements,…
We propose a simple model of charge and/or magnetic order formation in systems containing both localized and itinerant electrons coupled by the on-site, spin-dependent interaction that represents Coulomb repulsion and Hund's rule (a…
In complex electronic materials, coupling between electrons and the atomic lattice gives rise to remarkable phenomena, including colossal magnetoresistance and metal-insulator transitions. Charge-ordered phases are a prototypical…
Saturation magnetization values close to the bulk have been reported for coated magnetite nanoparticles with organic acids. The mechanism of this effect is not yet understood. Here we show that a previously proposed rationalization in Nano…
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground…
We present a $^{209}$Bi and $^{17}$O NMR study of the Mn electron spin correlations developed in the charge ordered state of Bi$_{0.5}$Sr$_{0.5}$MnO$_{3}$ and Bi$_{0.5}$Ca$_{0.5}$MnO$_{3}$. The unusually large local magnetic field…
Effects of spontaneous parity breaking by charge, spin, and orbital orders are investigated in a two-band Hubbard model on a honeycomb lattice. This is a minimal model in which the inter-orbital hopping, atomic spin-orbit coupling, and…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…
Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital…
The insulating state of magnetite (Fe$_{3}$O$_{4}$) can be disrupted by a sufficiently large dc electric field. Pulsed measurements are used to examine the kinetics of this transition. Histograms of the switching voltage show a transition…
LnSbTe (Ln - lanthanide) group of materials, belonging to ZrSiS/PbFCl (P4/nmm) structure type, is a platform to study the phenomena originating from the interplay between the electronic correlations, magnetism, structural instabilities and…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion…
Nowdays, multiferroic materials with magnetoelectric coupling have many real-world applications in the fields of novel memory devices. It is challenging is to create multiferroic materials with strongly coupled ferroelectric and…