Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO

Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our computationally inexpensive framework gives detailed insights into the formation of tightly bound Frenkel excitons with reasonable accuracy. Specifically, a strong hybridization of multiple excitons is found to significantly modify the exciton properties. Furthermore, our study exposes a significant generic limitation of adiabatic approximation in TDDFT with hybrid functionals and in existing Bethe-Salpeter-equation approaches, advocating the necessity of strongly energy-dependent kernels in future development.Comment: 5 pages, 2 figure

An Updated Numerical Analysis of eV Seesaw with Four Generations

We consider the so-called "eV seesaw" scenario, with right-handed Majorana mass $M_R$ at eV order, extended to four lepton generations. The fourth generation gives a heavy pseudo-Dirac neutral lepton, which largely decouples from other generations and is relatively stable. The framework naturally gives 3 active and 3 sterile neutrinos. We update a previous numerical analysis of a 3+3 study of the LSND anomaly, taking into account the more recent results from the MiniBooNE experiment. In particular, we study the implications for the third mixing angle $\mathrm{sin}^2\theta_{13}$, as well as CP violation. We find that current data do not seriously constrain more than one sterile neutrinos.Comment: References updated, and a Note Adde

Modulation Doping near Mott-Insulator Heterojunctions

We argue that interesting strongly correlated two-dimensional electron systems can be created by modulation doping near a heterojunction between Mott insulators. Because the dopant atoms are remote from the carrier system, the electronic system will be weakly disordered. We argue that the competition between different ordered states can be engineered by choosing appropriate values for the dopant density and the setback distance of the doping layer. In particular larger setback distances favor two-dimensional antiferromagnetism over ferromagnetism. We estimate some key properties of modulation-doped Mott insulator heterojunctions by combining insights from Hartree-Fock-Theory and Dynamical-Mean-Field-Theory descriptions and discuss potentially attractive material combinations.Comment: 9 pages, 9 figures, submitte

Interaction induced ferro-electricity in the rotational states of polar molecules

We show that a ferro-electric quantum phase transition can be driven by the dipolar interaction of polar molecules in the presence a micro-wave field. The obtained ferro-electricity crucially depends on the harmonic confinement potential, and the resulting dipole moment persists even when the external field is turned off adiabatically. The transition is shown to be second order for fermions and for bosons of a smaller permanent dipole moment, but is first order for bosons of a larger moment. Our results suggest the possibility of manipulating the microscopic rotational state of polar molecules by tuning the trap's aspect ratio (and other mesoscopic parameters), even though the later's energy scale is smaller than the former's by six orders of magnitude.Comment: 4 pages and 4 figure

First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering

We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to encapsulate the exciton propagation and decay for all binding energy. Applied to prototypical LiF, our approach produces three exciton bands, which we verified quantitatively via inelastic x-ray scattering. The proposed real-space picture is computationally inexpensive and thus enables study of the full exciton dynamics, even in the presence of surfaces and impurity scattering. It also provides intuitive understanding to facilitate practical exciton engineering in semiconductors, strongly correlated oxides, and their nanostructures.Comment: 5 pages, 4 figures. Accepted by PR

Antibacterial activity of Sargassum polycystum C. Agardh and Padina australis Hauck (Phaeophyceae)

Seaweeds are used in pharmaceutical and biochemical applications as they possess interesting biological activities that contribute to the discovery of natural therapeutic agents. In this study, the antibacterial activity of n-hexane, dichloromethane and methanolic extracts of brown seaweeds (Phaeophyceae), Sargassum polycystum C. Agardh and Padina australis Hauck, was examined using the disc diffusion and broth microdilution methods. The bioactivity of the seaweed extracts was expressed as minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). The antibacterial activity against Gram-negative bacteria (beta-lactamase positive and negative Escherichia coli, Pseudomonas aeruginosa) and Gram-positive bacteria (Staphylococcus aureus, Bacillus cereus) was discussed. Gram-positive bacteria especially B. cereus was more susceptible to the seaweed extracts (MIC = 0.130 to 0.065 mg/ml). Generally, S. polycystum extracts exhibited higher bacteriostatic activity (lower MICs) against all the tested bacterial strains when compared with P. australis. However, P. australis extracts showed a narrow spectrum of bactericidal activity against B. cereus. n-Hexane extracts of S. polycystum exhibited promising bacteriostatic agents against B. cereus (MIC = 0.065 mg/ml) with MIC value lower than the standard MIC of potential antimicrobial drug (0.100 mg/ml). Since only crude seaweed extracts were tested in this study, further purification and isolation of bioactive compounds from the extracts are essential in future studies in order to optimize their antibacterial activity.Key words: Phaeophyceae, disc diffusion test, minimum bactericidal concentration (MBC), minimum inhibition concentration (MIC)

Attenuation of osteoarthritis via blockade of the SDF-1/CXCR4 signaling pathway

This study was performed to evaluate the attenuation of osteoarthritic (OA) pathogenesis via disruption of the stromal cell-derived factor-1 (SDF-1)/C-X-C chemokine receptor type 4 (CXCR4) signaling with AMD3100 in a guinea pig OA model. OA chondrocytes and cartilage explants were incubated with SDF-1, siRNA CXCR4, or anti-CXCR4 antibody before treatment with SDF-1. Matrix metalloproteases (MMPs) mRNA and protein levels were measured with real-time polymerase chain reaction (RT-PCR) and enzyme-linked immunosorbent assay (ELISA), respectively. The 35 9-month-old male Hartley guinea pigs (0.88 kg ± 0.21 kg) were divided into three groups: AMD-treated group (n = 13); OA group (n = 11); and sham group (n = 11). At 3 months after treatment, knee joints, synovial fluid, and serum were collected for histologic and biochemical analysis. The severity of cartilage damage was assessed by using the modified Mankin score. The levels of SDF-1, glycosaminoglycans (GAGs), MMP-1, MMP-13, and interleukin-1 (IL-1β) were quantified with ELISA. SDF-1 infiltrated cartilage and decreased proteoglycan staining. Increased glycosaminoglycans and MMP-13 activity were found in the culture media in response to SDF-1 treatment. Disrupting the interaction between SDF-1 and CXCR4 with siRNA CXCR4 or CXCR4 antibody attenuated the effect of SDF-1. Safranin-O staining revealed less cartilage damage in the AMD3100-treated animals with the lowest Mankin score compared with the control animals. The levels of SDF-1, GAG, MMP1, MMP-13, and IL-1β were much lower in the synovial fluid of the AMD3100 group than in that of control group. The binding of SDF-1 to CXCR4 induces OA cartilage degeneration. The catabolic processes can be disrupted by pharmacologic blockade of SDF-1/CXCR4 signaling. Together, these findings raise the possibility that disruption of the SDF-1/CXCR4 signaling can be used as a therapeutic approach to attenuate cartilage degeneration