Ab initio linear scaling response theory: Electric polarizability by perturbed projection

A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix perturbation theory [Niklasson and Challacombe, cond-mat/0311591], obtaining response functions directly via a perturbative approach to spectral projection. The accuracy and efficiency of the linear scaling method is demonstrated for a series of three-dimensional water clusters at the RHF/6-31G** level of theory. Locality of the response under a global electric field perturbation is numerically demonstrated by approximate exponential decay of derivative density matrix elements.Comment: 4.25 pages in PRL format, 2 figure

Spin Density wave instability in a ferromagnet

Ferromagnetic (FM) and incommensurate spin-density wave (ISDW) states are an unusual set of competing magnetic orders that are seldom observed in the same material without application of a polarizing magnetic field. We report, for the first time, the discovery of an ISDW state that is derived from a FM ground state through a Fermi surface (FS) instability in Fe$_3$Ga$_4$. This was achieved by combining neutron scattering experiments with first principles simulations. Neutron diffraction demonstrates that Fe$_3$Ga$_4$ is in an ISDW state at intermediate temperatures and that there is a conspicuous re-emergence of ferromagnetism above 360 K. First principles calculations show that the ISDW ordering wavevector is in excellent agreement with a prominent nesting condition in the spin-majority FS demonstrating the discovery of a novel instability for FM metals; ISDW formation due to Fermi surface nesting in a spin-polarized Fermi surface.Comment: 6 pages with 4 figures. Supplemental Materials Include

Observation of a mesoscopic magnetic modulation in chiral Mn1/3NbS2

We have investigated the structural, magnetic, thermodynamic, and charge transport properties of Mn1/3NbS2 single crystals through x-ray and neutron diffraction, magnetization, specific heat, magnetoresistance, and Hall effect measurements. Mn1/3NbS2 displays a magnetic transition at TC ~ 45 K with highly anisotropic behavior expected for a hexagonal structured material. Below TC, neutron diffraction reveals increased scattering near the structural Bragg peaks having a wider Q-dependence along the c-axis than the nuclear Bragg peaks. This indicates helimagnetism with a long pitch length of ~250 nm (or a wavevector q~0.0025 {\AA}-1) along the c-axis. This q is substantially smaller than that found for the helimagnetic state in isostructural Cr1/3NbS2 (0.015 {\AA}-1). Specific heat capacity measurements confirm a second-order magnetic phase transition with a substantial magnetic contribution that persists to low temperature. The large low-temperature specific heat capacity is consistent with a large density of low-lying magnetic excitations that are likely associated with topologically interesting magnetic modes. Changes to the magnetoresistance, the magnetization, and the magnetic neutron diffraction, which become more apparent below 20 K, imply a modification in the character of the magnetic ordering corresponding to the magnetic contribution to the specific heat capacity. These observations signify a more complex magnetic structure both at zero and finite fields for Mn1/3NbS2 than for the well-investigated Cr1/3NbS2.Comment: 22 pages, 7 figure

The KiVa antibullying program in primary schools in Chile, with and without the digital game component: study protocol for a randomized controlled trial.

BACKGROUND: Bullying is a major problem worldwide and Chile is no exception. Bullying is defined as a systematic aggressive behavior against a victim who cannot defend him or herself. Victims suffer social isolation and psychological maladjustment, while bullies have a higher risk for conduct problems and substance use disorders. These problems appear to last over time. The KiVa antibullying program has been evaluated in Finland and other European countries, showing preventive effects on victimization and self-reported bullying. The aims of this study are (1) to develop a culturally appropriate version of the KiVa material and (2) to test the effectiveness of the KiVa program, with and without the online game, on reducing experiences of victimization and bullying behavior among vulnerable primary schools in Santiago (Chile), using a cluster randomized controlled trial (RCT) design with three arms: (1) full KiVa program group, (2) partial KiVa (without online game) program group and (3) control group. METHODS AND DESIGN: This is a three-arm, single-blind, cluster randomized controlled trial (RCT) with a target enrolment of 1495 4th and 5th graders attending 13 vulnerable schools per arm. Students in the full and partial KiVa groups will receive universal actions: ten 2-h lessons delivered by trained teachers during 1 year; they will be exposed to posters encouraging them to support victims and behave constructively when witnessing bullying; and a person designated by the school authorities will be present in all school breaks and lunchtimes using a visible KiVa vest to remind everybody that they are in a KiVa school. KiVa schools also will have indicated actions, which consist of a set of discussion groups with the victims and with the bullies, with proper follow-up. Only full KiVa schools will also receive an online game which has the aim to raise awareness of the role of the group in bullying, increase empathy and promote strategies to support victimized peers. Self-reported victimization, bullying others and peer-reported bullying actions, psychological and academic functioning, and sense of school membership will be measured at baseline and 12 months after randomization. DISCUSSION: This is the first cluster RCT of the KiVa antibullying program in Latin America. TRIAL REGISTRATION: ClinicalTrials.gov, Identifier: NCT02898324 . Registered on 8 September 2016

Helical magnetic order and Fermi surface nesting in non-centrosymmetric ScFeGe

An investigation of the structural, magnetic, thermodynamic, and charge transport properties of non-centrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic state below $T_N = 36$ K. Neutron diffraction measurements discovered a temperature and field independent helical wavevector \textbf{\textit{k}} = (0 0 0.193) with magnetic moments of 0.53 $\mu_{B}$ per formula unit confined to the {\it ab}-plane. Density functional theory calculations are consistent with these measurements and find several bands that cross the Fermi level along the {\it c}-axis with a nearly degenerate set of flat bands just above the Fermi energy. The anisotropy found in the electrical transport is reflected in the calculated Fermi surface, which consists of several warped flat sheets along the $c$-axis with two regions of significant nesting, one of which has a wavevector that closely matches that found in the neutron diffraction. The electronic structure calculations, along with a strong anomaly in the {\it c}-axis conductivity at $T_N$, signal a Fermi surface driven magnetic transition, similar to that found in spin density wave materials. Magnetic fields applied in the {\it ab}-plane result in a metamagnetic transition with a threshold field of $\approx$ 6.7 T along with a sharp, strongly temperature dependent, discontinuity and a change in sign of the magnetoresistance for in-plane currents. Thus, ScFeGe is an ideal system to investigate the effect of in-plane magnetic fields on an easy-plane magnetic system, where the relative strength of the magnetic interactions and anisotropies determine the topology and magnetic structure.Comment: 15 pages, 13 figure