Comment on "Systematics of the Induced Magnetic Moments in 5d Layers and the Violation of the Third Hund's Rule"

Comment on F. Wilhelm et al., Phys. Rev. Lett. 87, 207202 (2001)Comment: 1 pag

KCrF_3: Electronic Structure, Magnetic and Orbital Ordering from First Principles

The electronic, magnetic and orbital structures of KCrF_3 are determined in all its recently identified crystallographic phases (cubic, tetragonal, and monoclinic) with a set of {\it ab initio} LSDA and LSDA+U calculations. The high-temperature undistorted cubic phase is metallic within the LSDA, but at the LSDA+U level it is a Mott insulator with a gap of 1.72 eV. The tetragonal and monoclinic phases of KCrF_3 exhibit cooperative Jahn-Teller distortions concomitant with staggered 3x^2-r^2/3y^2-r^2 orbital order. We find that the energy gain due to the Jahn-Teller distortion is 82/104 meV per chromium ion in the tetragonal/monoclinic phase, respectively. These phases show A-type magnetic ordering and have a bandgap of 2.48 eV. In this Mott insulating state KCrF_3 has a substantial conduction bandwidth of 2.1 eV, leading to the possibility for the kinetic energy of charge carriers in electron- or hole-doped derivatives of KCrF_3 to overcome the polaron localization at low temperatures, in analogy with the situation encountered in the colossal magnetoresistive manganites.Comment: 7 pages, 11 figure

Grid tool integration within the eMinerals Project

In this article we describe the eMinerals mini grid, which is now running in production mode. Thisis an integration of both compute and data components, the former build upon Condor, PBS and thefunctionality of Globus v2, and the latter being based on the combined use of the Storage ResourceBroker and the CCLRC data portal. We describe how we have integrated the middleware components,and the different facilities provided to the users for submitting jobs within such an environment. We willalso describe additional functionality we found it necessary to provide ourselves

Lessons in scientific data interoperability: XML and the eMinerals project

A collaborative environmental eScience project produces a broad range of data, notable as much for its diversity, in source and format, as its quantity. We find that extensible markup language (XML) and associated technologies are invaluable in managing this deluge of data. We describe FX, a toolkit for allowing Fortran codes to read and write XML, thus allowing existing scientific tools to be easily re-used in an XML-centric workflow

Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure

Systematic theoretical study of the spin and orbital magnetic moments of 4d and 5d interfaces with Fe films

Results of ab initio calculations using the relativistic Local Spin Density theory are presented for the magnetic moments of periodic 5d and 4d transition metal interfaces with bcc Fe(001). In this systematic study we calculated the layer-resolved spin and orbital magnetic moments over the entire series. For the Fe/W(001) system, the Fe spin moment is reduced whilst its orbital moment is strongly enhanced. In the W layers a spin moment is induced, which is antiparallel to that of Fe in the first and fourth W layers but parallel to Fe in the second and third W layers. The W orbital moment does not follow the spin moment. It is aligned antiparallel to Fe in the first two W layers and changes sign in the third and fourth W layers. Therefore, Hund's third rule is violated in the first and third W layers, but not in the second and fourth W layers. The trend in the spin and orbital moments over the 4d and 5d series for multilayers is quite similar to previous impurity calculations. These observations strongly suggest that these effects can be seen as a consequence of the hybridization between 5d (4d) and Fe which is mostly due to band filling, and to a lesser extent geometrical effects of either single impurity or interface

Engagement with Health Care Providers Affects Self- Efficacy, Self-Esteem, Medication Adherence and Quality of Life in People Living with HIV

The engagement of patients with their health care providers (HCP) improves patients’ quality of life (QOL), adherence to antiretroviral therapy, and life satisfaction. Engagement with HCP includes access to HCP as needed, information sharing, involvement of client in decision making and self-care activities, respect and support of the HCP for the client’s choices, and management of client concerns. This study compares country-level differences in patients’ engagement with HCP and assesses statistical associations relative to adherence rates, self-efficacy, self-esteem, QOL, and symptom self-reporting by people living with HIV (PLHIV). A convenience sample of 2,182 PLHIV was enrolled in the United States, Canada, Puerto Rico, Namibia, and China. Cross-sectional data were collected between September 2009 and January 2011. Inclusion criteria were being at least 18 years of age, diagnosed with HIV, able to provide informed consent, and able to communicate in the local language with site researchers. In the HCP scale, a low score indicated greater provider engagement. Country comparisons showed that PLHIV in Namibia had the most HCP engagement (OR 2.80, p \u3c 0.001) and that PLHIV in China had the least engagement (OR −7.03, p \u3c 0.0001) compared to the PLHIV in the Western countries. Individuals having better HCP engagement showed better self-efficacy for adherence (t = −5.22, p \u3c 0.0001), missed fewer medication doses (t = 1.92, p ≤ 0.05), had lower self-esteem ratings (t = 2.67, p \u3c 0.01), fewer self-reported symptoms (t = 3.25, p \u3c 0.0001), and better overall QOL physical condition (t = −3.39, p \u3c 0.001). This study suggests that promoting engagement with the HCP is necessary to facilitate skills that help PLHIV manage their HIV. To improve ART adherence, HCPs should work on strategies to enhance self-efficacy and self-esteem, therefore, exhibiting fewer HIV-related symptoms and missing less medication doses to achieve better QOL

Track D Social Science, Human Rights and Political Science

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/138414/1/jia218442.pd