119 research outputs found
The Effect of the Environment on alpha-Al_2O_3 (0001) Surface Structures
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001)
surfaces in equilibrium with a realistic environment containing both oxygen and
hydrogen species is essential for obtaining theoretical predictions consistent
with experimental observations. Using density-functional theory we find that
even under conditions of high oxygen partial pressure, the metal terminated
surface is surprisingly stable. An oxygen terminated alpha-Al_2O_3 (0001)
surface becomes stable only if hydrogen is present on the surface. In addition,
including hydrogen on the surface resolves discrepancies between previous
theoretical work and experimental results with respect to the magnitude and
direction of surface relaxations.Comment: 4 pages including 2 figures. Submitted to Phys. Rev. Lett. Related
publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm
Water Chemisorption and Reconstruction of the MgO Surface
The observed reactivity of MgO with water is in apparent conflict with
theoretical calculations which show that molecular dissociation does not occur
on a perfect (001) surface. We have performed ab-initio total energy
calculations which show that a chemisorption reaction involving a
reconstruction to form a (111) hydroxyl surface is strongly preferred with
Delta E = -90.2kJ/mol. We conclude that protonation stabilizes the otherwise
unstable (111) surface and that this, not the bare (001), is the most stable
surface of MgO under ambient conditions.Comment: RevTeX, 4 pages, 1 Encapsulated Postscript Figur
Transition metal materials: a first principles approach to the electronic structure of the insulating phase
Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.</p
Effects of pressure on diffusion and vacancy formation in MgO from non-empirical free-energy integrations
The free energies of vacancy pair formation and migration in MgO were
computed via molecular dynamics using free-energy integrations and a
non-empirical ionic model with no adjustable parameters. The intrinsic
diffusion constant for MgO was obtained at pressures from 0 to 140 GPa and
temperatures from 1000 to 5000 K. Excellent agreement was found with the zero
pressure diffusion data within experimental error. The homologous temperature
model which relates diffusion to the melting curve describes well our high
pressure results within our theoretical framework.Comment: 4 pages, latex, 1 figure, revtex, submitted to PR
Current diagnosis and treatment algorithms for anal incontinence
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/75666/1/j.1464-410X.2006.06307.x.pd
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
A recently proposed computational scheme based on local increments has been
applied to the calculation of correlation contributions to the cohesive energy
of the CaO crystal. Using ab-initio quantum chemical methods for evaluating
individual increments, we obtain 80% of the difference between the experimental
and Hartree-Fock cohesive energies. Lattice constants corrected for correlation
effects deviate by less than 1% from experimental values, in the case of MgO
and CaO.Comment: LaTeX, 4 figure
Grain Size Control of Tetragonal Zirconia Polycrystals Using the Space Charge Concept
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/65680/1/j.1151-2916.1990.tb06449.x.pd
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
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