Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange

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First-principles study of H intercalation in rutile TiO2

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WATER CHEMISTRY ON SURFACE DEFECT SITES - CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001)

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Electronic structure of III-V’s semiconductors from B3LYP and PBE0 functionals

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The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(000(1)over-bar)

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Magnetic moment and coupling mechanism of iron-doped rutile TiO2 from first principles

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The Stability of Polar Oxide Surfaces

The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001̅ )-O surfaces is 4.0J/m2 comparable to 2.32J/m2 for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications

High-pressure phases of FeTiO3 from first principles

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