Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide

We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c crystal structure. We find this compound electrically polarized, with a very large electric polarization of about 100 (\muC/cm)^2, thus even exceeding the polarization of well-known BiFeO3. PbNiO3 is a proper ferroelectric, with polarization driven by large Pb-O polar displacements along the [111] direction. Contrarily to naive expectations, a definite ionic charge of 4+ for Pb ion can not be assigned, and in fact the large Pb 6s-O 2p hybridization drives the ferroelectric distortion through a lone-pair mechanism similar to that of other Pb- and Bi-based multiferroic

Structural and vibrational properties of two-dimensional MnxOy\rm Mn_xO_y nanolayers on Pd(100)

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the multitude of phases experimentally observed we focus our attention on four structures which can be classified into two distinct regimes, characterized by different building blocks. Two oxygen-rich phases are described in terms of MnO(111)-like O-Mn-O trilayers, whereas the other two have a lower oxygen content and are based on a MnO(100)-like monolayer structure. The excellent agreement between calculated and experimental scanning tunneling microscopy images and vibrational electron energy loss spectra allows for a detailed atomic description of the explored models.Comment: 14 pages, 11 figure

Interplay between magnetic, electronic and vibrational effects in monolayer Mn_3O_4 grown on Pd(100)

The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution electron energy loss spectroscopy data. We show that the use of hybrid functionals is crucial to account for the intermingled nature of magnetic ineractions, electron localization, structural distortions and surface phonons. The proposed Pd(100) supported Mn3O4 structure is excellently compatible with the experiments previously reported in literature.Comment: 16 pages, 5 figure

Polymeric forms of carbon in dense lithium carbide

The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e.g., diamond, nanotubes, graphene, etc.) are among the best known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty to suitably saturate the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li$_2$C$_2$ under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in \emph{sp}$^2$-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressure. At extreme pressure (larger the 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted.Comment: 10 pages, 6 figure

Two-spin entanglement distribution near factorized states

We study the two-spin entanglement distribution along the infinite $S=1/2$ chain described by the XY model in a transverse field; closed analytical expressions are derived for the one-tangle and the concurrences $C_r$, $r$ being the distance between the two possibly entangled spins, for values of the Hamiltonian parameters close to those corresponding to factorized ground states. The total amount of entanglement, the fraction of such entanglement which is stored in pairwise entanglement, and the way such fraction distributes along the chain is discussed, with attention focused on the dependence on the anisotropy of the exchange interaction. Near factorization a characteristic length-scale naturally emerges in the system, which is specifically related with entanglement properties and diverges at the critical point of the fully isotropic model. In general, we find that anisotropy rule a complex behavior of the entanglement properties, which results in the fact that more isotropic models, despite being characterized by a larger amount of total entanglement, present a smaller fraction of pairwise entanglement: the latter, in turn, is more evenly distributed along the chain, to the extent that, in the fully isotropic model at the critical field, the concurrences do not depend on $r$.Comment: 14 pages, 6 figures. Final versio

Modified Hemagglutination Tests for COVID-19 Serology in Resource-Poor Settings: Ready for Prime-Time?

During the ongoing COVID-19 pandemic, serology has suffered several manufacturing and budget bottlenecks. Kode technology exposes exogenous antigens on the surface of cells; in the case of red blood cells, modified cells are called kodecytes, making antibody\u2013antigen reactions detectable by the old-fashioned hemagglutination test. In this commentary, we review evidence supporting the utility of SARS-CoV-2 Spike kodecytes for clinical diagnostic purposes and serosurveys in resource-poor settings

Desenvolvimento do sistema radicular de forrageiras e da soja em sistemas de integração lavoura-pecuária no arenito paranaense.

Esse trabalho teve como objetivo avaliar o desenvolvimento radicular de espécies forrageiras e da soja semeada em sucessão, a produção de massa seca das forrageiras no momento do semeadura da soja e seus reflexos na produtividade da soja em sistemas de integração lavoura-pecuária, no Arenito Caiuá. O sistema com Panicum maximum + Brachiaria ruzizienses se destacou tanto, pela produção de massa seca da parte aérea quanto pelo desenvolvimento radicular. O sistema radicular nesse tratamento apresentou área radicular e comprimento de raízes, 30% e 23%, respectivamente, maior do que a média dos demais tratamentos. Da mesma forma, a massa seca na semeadura da soja foi de 7365 kg/ha superando em 11% a média dos demais tratamentos. A soja, por outro lado, apresentou maior área radicular e comprimento de raízes, 30% e 39%, respectivamente, no tratamento com B. ruzizienses, apenas. Acompanhando o desenvolvimento radicular, a soja apresentou nesse tratamento, produtividade de 3426 kg/ha, 11% maior do que a media dos demais tratamentos. Os resultados indicam que apesar da maior produção de forragem e raízes no sistema P. maximum + B. ruzizienses a presença de apenas B. ruzizienses foi mais favorável ao desenvolvimento radicular e produtividade da soja. As interações entre forrageiras tropicais e a soja em sistemas de integração lavoura-pecuária vão além das quantidades de material vegetal produzido, indicando sinergismo entre espécies, no caso da soja e B. ruzizienses