Configurational order-disorder induced metal-nonmetal transition in B13_{13}C2_{2} studied with first-principles superatom-special quasirandom structure method

Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this discrepancy is removed when configurational disorder is accurately considered in the theoretical calculations. We find that while ordered ground state B$_{13}$C$_{2}$ is metallic, configurationally disordered B$_{13}$C$_{2}$, modeled with a superatom-special quasirandom structure method, goes through a metal to non-metal transition as the degree of disorder is increased with increasing temperature. Specifically, one of the chain-end carbon atoms in the CBC chains substitutes a neighboring equatorial boron atom in a B$_{12}$ icosahedron bonded to it, giving rise to a B$_{11}$C$^{e}$(BBC) unit. The atomic configuration of the substitutionally disordered B$_{13}$C$_{2}$ thus tends to be dominated by a mixture between B$_{12}$(CBC) and B$_{11}$C$^{e}$(BBC). Due to splitting of valence states in B$_{11}$C$^{e}$(BBC), the electron deficiency in B$_{12}$(CBC) is gradually compensated

Lattice dynamics of anharmonic solids from first principles

An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher order - potential energy surface at finite temperatures. It is designed to work even for strongly anharmonic systems where the traditional quasiharmonic approximation fails. The accuracy and convergence of the method are controlled in a straightforward way. Excellent agreement of the calculated phonon dispersion relations at finite temperature with experimental results for bcc Li and bcc Zr is demonstrated

Electronic properties and magnetism of iron at the Earth's inner core conditions

We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core conditions. We demonstrate that the correction to the electronic free energy due to correlations can be significant for the relative stability of the phases. The strongest effect is observed in bcc Fe, which shows a non-Fermi liquid behaviour, and where a Curie-Weiss behaviour of the uniform susceptbility hints at a local magnetic moment still existing at 5800 K and 300 GPa. We predict that all three structures have sufficiently high magnetic susceptibility to stabilize the geodynamo.Comment: 7 pages, 6 figures. Changes in version 2: the magnetic susceptibility has been recalculated for a larger temperature range and with a higher accuracy (Fig. 4), comparison with the enhanced Stoner model added, some other minor correction to the tex