Magnetic properties of 3d-impurities substituted in GaAs

We have calculated the magnetic properties of substituted 3d-impurities (Cr-Ni) in a GaAs host by means of first principles electronic structure calculations. We provide a novel model explaining the ferromagnetic long rang order of III-V dilute magnetic semiconductors. The origin of the ferromagnetism is shown to be due to delocalized spin-uncompensated As dangling bond electrons. Besides the quantitative prediction of the magnetic moments, our model provides an understanding of the halfmetallicity, and the raise of the critical temperature with the impurity concentration

Ab-initio density functional studies of stepped TaC surfaces

We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a given vicinal orientation, which is in agreement with recent experimental observations. We provide a description of steps in terms of atomic displacements and charge localization and predict an experimentally observable rumpled structure of the step-edges, where the Ta atoms undergo larger displacements compared to the C atoms.Comment: 4 pages, 4 figure

Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are investigated. Band structure and properties of the surface states are discussed in detail.Comment: 8 pages, 12 figure

Kohn Anomalies and Electron-Phonon Interaction in Graphite

We demonstrate that graphite phonon dispersions have two Kohn anomalies at the Gamma-E_2g and K-A'1 modes. The anomalies are revealed by two sharp kinks. By an exact analytic derivation, we show that the slope of these kinks is proportional to the square of the electron-phonon coupling (EPC). Thus, we can directly measure the EPC from the experimental dispersions. The Gamma-E_2g and K-A'1 EPCs are particularly large, whilst they are negligible for all the other modes at Gamma and K.Comment: 4 pages, 2 figure

First-principles study of spontaneous polarization in multiferroic BiFeO3_3

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be rhombohedral with space group $R3c$, and the electronic structure is found to be insulating and antiferromagnetic, both in excellent agreement with available experiments. A large ferroelectric polarization of 90-100 $\mu$C/cm$^2$ is predicted, consistent with the large atomic displacements in the ferroelectric phase and with recent experimental reports, but differing by an order of magnitude from early experiments. One possible explanation is that the latter may have suffered from large leakage currents. However both past and contemporary measurements are shown to be consistent with the modern theory of polarization, suggesting that the range of reported polarizations may instead correspond to distinct switching paths in structural space. Modern measurements on well-characterized bulk samples are required to confirm this interpretation.Comment: (9 pages, 5 figures, 5 tables

Broken parity and a chiral ground state in the frustrated magnet CdCr2O4

We present a model describing the lattice distortion and incommensurate magnetic order in the spinel CdCr2O4, a good realization of the Heisenberg "pyrochlore" antiferromagnet. The magnetic frustration is relieved through the spin-Peierls distortion of the lattice involving a phonon doublet with odd parity. The distortion stablizes a collinear magnetic order with the propagation wavevector q=2\pi(0,0,1). The lack of inversion symmetry makes the crystal structure chiral. The handedness is transferred to magnetic order by the relativistic spin-orbit coupling: the collinear state is twisted into a long spiral with the spins in the ac plane and q shifted to 2\pi(0,\delta,1).Comment: Incremental changes in response to referee report

The random phase approximation applied to ice

Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I$_h$ observed at ambient conditions. Although the description is improved by using functionals that include van der Waals interactions, the errors in relative volumes remain sizable. Here we assess the random phase approximation (RPA) for the correlation energy and compare our results to experimental data as well as diffusion Monte Carlo data for ice. The RPA yields a very balanced description for all considered phases, approaching the accuracy of diffusion Monte Carlo in relative energies and volumes. This opens a route towards a concise description of molecular water phases on surfaces and in cavities

Structural, electronic and magnetic properties of SrRuO3_3 under epitaxial strain

Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the effects of applying epitaxial constraints, whereby the influence of large (in the range of $\pm 4$) in-plane strain resulting from coherent epitaxy, for both [001] and [110] oriented films, have been isolated and investigated. The overall pattern of the structural relaxations reveal coherent distortions of the oxygen octahedra network, which determine stability of the magnetic moment on the Ru ion. The structural and magnetic parameters exhibit substantial changes allowing us to discuss the role of symmetry and possibilities of magneto-structural tuning of \SRO-based thin film structures.Comment: 11 page

A model for the formation energies of alanates and boranates

We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained from first principles calculations and with experimental FEs. The model shows that details of the crystal structure are relatively unimportant. The small size of the (BH4)- anion causes a strong bonding in the crystal, which makes boranates more stable than alanates. Smaller alkali or alkaline earth cations do not give an increased FE. They involve a larger ionization potential that compensates for the increased crystal bonding.Comment: 3 pages, 2 figure