Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of Si3N4 polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.Comment: 6 pages, 3 figure

Molecular mechanisms of autoimmunity triggered by microbial infection

Autoimmunity can be triggered by microbial infection. In this context, the discovery of Toll-like receptors (TLRs) provides new insights and research perspectives. TLRs induce innate and adaptive antimicrobial immune responses upon exposure to common pathogen-associated molecules, including lipopeptides, lipopolysaccharides, and nucleic acids. They also have the potential, however, to trigger autoimmune disease, as has been revealed by an increasing number of experimental reports. This review summarizes important facts about TLR biology, available data on their role in autoimmunity, and potential consequences for the management of patients with autoimmune disease

Better Band Gaps with Asymptotically Corrected Local Exchange Potentials

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB-correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semi-local functionals. The vLB+IP corrections produces large improvement in the eigenvalues over that from LDA due to correct asympotic behavior and atomic shell structures, as shown on rare-gas, alkaline-earth, zinc-based oxides, alkali-halides, sulphides, and nitrides. In half-Heusler alloys, this asymptotically-corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also considered finite-sized systems [e.g., ringed boron-nitirde (B$_{12}$N$_{12}$) and graphene (C$_{24}$)] to emphasize the wide applicability of the method.Comment: 9 pages, 3 figure

Control-Related Motivations and Information Security Policy Compliance: The Effect of Reflective and Reactive Autonomy

Employees’ failures to follow information security policy can be costly to organizations. Organizations implement security controls in order to motivate employees. Many control-related motivations have been explored in information security research (e.g., self-efficacy and behavioral control); however, self-determination has yet to receive attention. Self-determination theory is widely used in other fields to explain intrinsically driven performance. This paper examines the effect self-determination—conceptualized as reflective autonomy, and psychological reactance—conceptualized as reactive autonomy have on employees’ intentions to comply with security policy. Reflective and reactive autonomy offer complementary yet opposite conceptualizations of autonomy, offering a more holistic view of control-related motivation. We find that both reflective and reactive autonomy affect information security policy compliance intentions. Reflective autonomy increases and reactive autonomy decreases compliance intentions. Managers should become aware of the way employees view security controls in order to develop controls that maximize reflective autonomy and minimize reactive autonomy in employees

Correlation Study of Physicochemical, Rheological, and Tribological Parameters of Engine Oils

The physicochemical and tribological studies of mineral and synthetic commercial engine oils have been carried out to investigate their performance variability and to propose generalized relationship among different physicochemical and performance parameters. Physicochemical parameters have been determined using standard test procedures proposed in ASTM and Indian Standards (BIS). The rheological parameters of these lubricants have been investigated to identify the flow behavior. The tribological performance in terms of their antifriction and antiwear properties has been studied using four-ball tribotester. Correlation and regression analysis has been performed to ascertain relationship among physicochemical and tribological parameters and the causes of performance variability are highlighted. An empirical relation to calculate coefficient of friction as a function of physicochemical properties has been established using regression analysis. The developed relation has fair degree of reliability, as percentage of deviation is less than 20%