Solitons explore the quantum classical boundary

It is an open fundamental question how the classical appearance of our environment arises from the underlying quantum many-body theory. We propose that the quantum-classical boundary can be probed in collisions of bright solitons in Bose-Einstein condensates, where thousands of atoms form a large compound object at ultra cold temperatures. We show that these collisions exhibit intricate many-body quantum behavior, invalidating mean field theory. Prior to collision, solitons can loose their well defined quantum phase relation through phase diffusion, essentially caused by atom number fluctuations. This dephasing should typically render the subsequent dynamics more classical. Instead, we find that it opens the door for a tremendous proliferation of mesoscopic entanglement: After collision the two solitons find themselves in a superposition state of various constituent atom numbers, positions and velocities, in which all these quantities are entangled with those of the collision partner. As the solitons appear to traverse the quantum-classical boundary back and forth during their scattering process, they emerge as natural probe of mesoscopic quantum coherence and decoherence phenomena.Comment: 6 pages, 4 figure

Ab initio guided minimal model for the "Kitaev" material BaCo2_2(AsO4_4)2_2: Importance of direct hopping, third-neighbor exchange and quantum fluctuations

We present a simple three-parameter exchange model to describe the interactions of the lowest doublet of the honeycomb cobaltate BaCo$_2$(AsO$_4$)$_2$, which has been proposed as a possible candidate for Kitaev physics. Remarkably, it is the third-neighbor interactions, both isotropic and anisotropic, that are responsible for the unique ground state of BaCo$_2$(AsO$_4$)$_2$, stabilized by quantum fluctuations. By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure of BaCo$_2$(AsO$_4$)$_2$ and extract effective spin models that justify the minimal model. Both methods show that the dominant direct hopping makes the bond-dependent Kitaev term negligible moving the material away from the sought-after spin-liquid regime. Moreover, a significantly large third-nearest neighbor hopping supports the observed importance of the third-neighbor interactions in the stabilization of the standout double-zigzag ground state of BaCo$_2$(AsO$_4$)$_2$.Comment: 8 pages, 4 figure

Unexpected 3+valence of iron in FeO2, a geologically important material lying "in between" oxides and peroxides

Recent discovery of pyrite FeO$_2$, which can be an important ingredient of the Earth's lower mantle and which in particular may serve as an extra source of water in the Earth's interior, opens new perspectives for geophysics and geochemistry, but this is also an extremely interesting material from physical point of view. We found that in contrast to naive expectations Fe is nearly 3+ in this material, which strongly affects its magnetic properties and makes it qualitatively different from well known sulfide analogue - FeS$_2$. Doping, which is most likely to occur in the Earth's mantle, makes FeO$_2$ much more magnetic. In addition we show that unique electronic structure places FeO$_2$ "in between" the usual dioxides and peroxides making this system interesting both for physics and solid state chemistry

Importance of the many-body effects for structural properties of the novel iron oxide: Fe2_2O

The importance of many-body effects on electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide - Fe$_2$O. It was found that while Hubbard repulsion hardly affects the electronic spectrum of this material ($m^*/m \sim 1.2$), but it strongly changes its phase diagram shifting critical pressures of structural transitions to much lower values. Moreover, one of the previously obtained in the density functional theory (DFT) structures (P$\bar 3$m1) becomes energetically unstable if many-body effects are taken into consideration. It is shown that this is an account of magnetic moment fluctuations in the DFT+DMFT approach, which strongly contributes to modification of the phase diagram of Fe$_2$O.Comment: Main article: 6 pages, 7 figures, Supplementary information: 5 figure

Orbital-selective behavior in cubanite CuFe2S3

Using ab initio band structure calculations we show that mineral cubanite, CuFe2S3, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of x(2) - y(2) symmetry and others localized at atomic orbitals. This is a rare situation for 3d transition metal compounds that explains the experimentally observed absence of charge disproportionation, anomalous Mossbauer data, and ferromagnetic ordering in between nearest-neighbor Fe ions

Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound

Gold is a very inert element, which forms relatively few compounds. Among them is a unique material-mineral calaverite, AuTe2. Besides being the only compound in nature from which one can extract gold on an industrial scale, it is a rare example of a natural mineral with incommensurate crystal structure. Moreover, it is one of few systems based on Au, which become superconducting (at elevated pressure or doped by Pd and Pt). Using ab initio calculations we theoretically explain these unusual phenomena in the picture of negative charge-transfer energy and self-doping, with holes being largely in the Te 5p bands. This scenario naturally explains incommensurate crystal structure of AuTe2, and it also suggests a possible mechanism of superconductivity. An ab initio evolutionary search for stable compounds in the Au-Te system confirms stability of AuTe2 and AuTe3 and leads to a prediction of an as yet unknown stable compound AuTe, which until now has not been synthesized