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

A microscopic understanding of magnetoelectricity, i.e. the coupling between magnetic (electric) properties and external electric (magnetic) fields, is a crucial milestone for future generations of electrically-controlled spintronic…

The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…

We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and…

We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…

LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this…

The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…

Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…

We figure out that the ground state of a multiple-spin exchange model applicable to thin films of solid 3He possesses an octahedral spin nematic order. In the presence of magnetic field, it is deformed into an antiferro-quadrupolar order in…

Using polarized neutron scattering we establish that the magnetic order in La$_{1.48}$Nd$_{0.4}$Sr$_{0.12}$CuO$_4$ is either (i) one dimensionally modulated and collinear, consistent with the stripe model or (ii) two dimensionally modulated…

Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…

The magnetic and electronic structures of Fe4O5 have been investigated at ambient and high pressures via a combination of representation analysis, density functional theory (DFT+U) calculations, and M\"ossbauer spectroscopy. A few spin…

The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…

Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…

In present study, the magnetic structure and spin reorientation of mixed doped orthoferrite Nd$_{0.5}$Dy$_{0.5}$FeO$_3$ have been investigated. Similar to both parent compounds (NdFeO$_3$ and DyFeO$_3$), the magnetic structure of Fe$^{3+}$…

The Verwey transition in magnetite (Fe$_3$O$_4$) is the first metal-insulator transition ever observed and involves a concomitant structural rearrangement and charge-orbital ordering. Due to the complex interplay of these intertwined…

Motivated by recent experimental evidence of charge order in the pseudogap phase of cuprates, we perform a variational analysis of charge-neutral, spin-singlet ordering in metals on the square lattice, using a wavefunction with double…

The electronic and magnetic properties of SrFeO$_{3-\delta}$ single crystals with controlled oxygen content ($0 \leq \delta \leq 0.19$) have been studied systematically by susceptibility, transport and spectroscopic techniques. An intimate…

The possibility of charge order is theoretically examined for the Kondo lattice model in two dimensions, which does not include bare repulsive interactions. Using two complementary numerical methods, we find that charge order appears at…

By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…

In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…