Domain structure of bulk ferromagnetic crystals in applied fields near saturation

We investigate the ground state of a uniaxial ferromagnetic plate with perpendicular easy axis and subject to an applied magnetic field normal to the plate. Our interest is the asymptotic behavior of the energy in macroscopically large samples near the saturation field. We establish the scaling of the critical value of the applied field strength below saturation at which the ground state changes from the uniform to a branched domain magnetization pattern and the leading order scaling behavior of the minimal energy. Furthermore, we derive a reduced sharp-interface energy giving the precise asymptotic behavior of the minimal energy in macroscopically large plates under a physically reasonable assumption of small deviations of the magnetization from the easy axis away from domain walls. On the basis of the reduced energy, and by a formal asymptotic analysis near the transition, we derive the precise asymptotic values of the critical field strength at which non-trivial minimizers (either local or global) emerge. The non-trivial minimal energy scaling is achieved by magnetization patterns consisting of long slender needle-like domains of magnetization opposing the applied fieldComment: 38 pages, 7 figures, submitted to J. Nonlin. Sci

Systematic generation of finite-range atomic basis sets for linear-scaling calculations

Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control their range. The efficiency of the basis generation scheme is tested and compared with other schemes for multiple zeta basis sets. The scheme shows to be comparable in quality to other widely used schemes albeit offering better performance for linear-scaling computations

Electron localization : band-by-band decomposition, and application to oxides

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more complex than the decomposition of the spontaneous polarization (a related concept), because of the interband coupling. We show its interpretation in terms of Wannier functions and clarify the effect of the pseudopotential approximation. We treat the case of different oxides: BaO, $\alpha$-PbO, BaTiO$_3$ and PbTiO$_3$. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO$_3$ as well as its relationship with the Born effective charges

Uniaxial Phase Transition in Si : Ab initio Calculations

Based on a previously proposed thermodynamic analysis, we study the relative stabilities of five Si phases under uniaxial compression using ab initio methods. The five phases are diamond, beta-tin, sh, sc, and hcp structures. The possible phase-transition patterns were investigated by considering the phase transitions between any two chosen phases of the five phases. By analyzing the different conributions to the relative pahse stability, we identified the most important factors in reducing the phase-transition pressures at uniaxial compression. We also show that it is possible to have phase transitions occur only when the phases are under uniaxial compression, in spite of no phase transition when under hydrostatic commpression. Taking all five phases into consideration, the phase diagram at uniaxial compression was constructed for pressures under 20 GPa. The stable phases were found to be diamond, beta-tin and sh structures, i.e. the same as those when under hydrostatic condition. According to the phase diagram, direct phase transition from the diamond to the sh phase is possible if the applied uniaxial pressures, on increasing, satisfy the condition of Px>Pz. Simiilarly, the sh-to-beta-tin transition on increeasing pressures is also possible if the applied uniaxial pressures are varied from the condition of Px>Pz, on which the phase of sh is stable, to that of Px<Pz, on which the beta-tin is stable

Impact ionization in GaAs: a screened exchange density functional approach

Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave (FLAPW) method. The calculated impact ionization rates show a marked orientation dependence in {\bf k} space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab-initio calculations of pair production rates in new and more complex materials.Comment: 11 pages, 4 figures, Submitted to Phys. Rev.

Superconducting and pseudogap phases from scaling near a Van Hove singularity

We study the quantum corrections to the Fermi energy of a two-dimensional electron system, showing that it is attracted towards the Van Hove singularity for a certain range of doping levels. The scaling of the Fermi level allows to cure the infrared singularities left in the BCS channel after renormalization of the leading logarithm near the divergent density of states. A phase of d-wave superconductivity arises beyond the point of optimal doping corresponding to the peak of the superconducting instability. For lower doping levels, the condensation of particle-hole pairs due to the nesting of the saddle points takes over, leading to the opening of a gap for quasiparticles in the neighborhood of the singular points.Comment: 4 pages, 6 Postscript figures, the physical discussion of the results has been clarifie

First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations of oxygen vacancies and hydrogen adatoms are considered. Assuming that the surfaces are in thermodynamic equilibrium with an O2 and H2 gas phase we determine a phase diagram of the lowest-energy surface structures. For a wide range of temperatures and pressures we find that hydrogen will be adsorbed at the surface, preferentially with a coverage of 1/2 monolayer. At high temperatures and low pressures the hydrogen can be removed and a structure with 1/4 of the surface oxygen atoms missing becomes the most stable one. The clean, defect-free surface can only exist in an oxygen-rich environment with a very low hydrogen partial pressure. However, since we find that the dissociative adsorption of molecular hydrogen and water (if also the Zn-terminated surface is present) is energetically very preferable, it is very unlikely that a clean, defect-free (000-1)-O surface can be observed in experiment.Comment: 10 pages, 4 postscript figures. Uses REVTEX and epsf macro

Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO3_3

First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d-perovskite SrTiO$_3$, which is also a d^0-insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states and charge density distributions are obtained and a detailed comparison between their band structures is presented. The results are discussed also in terms of the existing data in the literature for both oxides.Comment: 5 pages, 2 figure

Spin Stiffness of Mesoscopic Quantum Antiferromagnets

We study the spin stiffness of a one-dimensional quantum antiferromagnet in the whole range of system sizes $L$ and temperatures $T$. We show that for integer and half-odd integer spin case the stiffness differs fundamentally in its $L$ and $T$ dependence, and that in the latter case the stiffness exhibits a striking dependence on the parity of the number of sites. Integer spin chains are treated in terms of the non-linear sigma model, while half-odd integer spin chains are discussed in a renormalization group approach leading to a Luttinger liquid with Aharonov-Bohm type boundary conditions.Comment: 12 pages, LaTe

Structural, Electronic, and Magnetic Properties of MnO

We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and correlation. We find the ground state to be of rhombohedrally distorted B1 structure with compression along the [111] direction, antiferromagnetic with type-II ordering, and insulating, consistent with experiment. We show that the distortion can be understood in terms of a Heisenberg model with distance dependent nearest-neighbor and next-nearest-neighbor couplings determined from first principles. Finally, we show that magnetic ordering can induce significant charge anisotropy, and give predictions for electric field gradients in the ground-state rhombohedrally distorted structure.Comment: Submitted to Physical Review B. Replaced: regenerated figures to resolve font problems in automatically generated pd