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The multiplet structures of Co2+ doped in ZnO, Co2+ doped in ZnS and Ni2+ doped in ZnS are calculated from first principles using the recently developed discrete variational-multielectron (DV-ME) method, in which the matrix elements of electron-electron repulsion are calculated numerically using the molecular orbitals obtained by cluster calculations. The transition probabilities between the multiplet states are also calculated from first principles using the many-electron wave functions obtained by the DV-ME calculations. The optical spectra of these materials are well reproduced, indicating that the effects of covalency and configuration interactions are properly taken into account in the present calculations.
Interfacial structures of c-axis-oriented YBa2Cu3O7–y (Y123) and Nd1+xBa2–xCu3O7–y (Nd123) films were investigated by high-resolution transmission electron microscopy (HRTEM) in conjunction with geometrical lattice matching and molecular orbital calculations. These films were formed on MgO(001) substrates by liquid-phase epitaxy. Despite the similarity in lattice constants between Y123 and Nd123, the in-plane orientation relationship (OR) to the substrates is different: film//substrate(I) for Y123 and film//substrate(II) for Nd123. From the results of HRTEM observations and image simulations, it was found that the Y123 and Nd123 films are terminated by BaO and CuO-chain layers at the interfaces, respectively. For both the Y123/MgO and Nd123/MgO systems, the OR(I) is assessed to be the most favorable in point of geometrical matching and the OR(II) is the second among the rotational misorientations on the film and MgO. The molecular orbital calculations reveal that the interface with the OR(II) and the CuO-chain layer termination is preferable in terms of covalent bonding for both the systems. Consequently, we suggest that the preferential interfacial structures are delicately determined by a balance of the geometrical and chemical factors at the interfaces, resulting in making the lowest interfacial free energies.
We report that polycrystalline cubic-Si3N4 with a spinel structure and low oxygen concentration (<0.5 wt%) shows Vickers hardness of 43 GPa when measured with the indentation load of 10 mN. The hardness decreases with the increase of the indentation load, which can be ascribed to the presence of weak grain boundaries. The high hardness can be well explained by its large shear modulus as predicted by first-principles calculations.
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