منابع مشابه
First Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
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We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, with the Ti atoms undergoing larger displacements than the N atoms. For steps th...
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We have studied the phase equilibria of three ceramic quasibinary systems Ti1-x Zr x N, Ti1-x Hf x N and Zr1-x Hf x N (0 ⩽ x ⩽ 1) with density functional theory, cluster expansion and Monte Carlo simulations. We predict consolute temperatures (T C), at which miscibility gaps close, for Ti1-x Zr x N to be 1400 K, for Ti1-x Hf x N to be 700 K, and below 200 K for Zr1-x Hf x N. The asymmetry o...
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We report a first-principles, local-density-functional (LDA) calculation of the electronic structure of crystalline, three-dimensional (3D) trans-(CH)„. For the perfect crystal, we find a brokensymmetry ground state having P2&/a space-group symmetry, corresponding to in-phase dimerization on neighboring chains within the unit cell. We show that in this structure the interchain couplings, althou...
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First-principles calculations based on density functional theory were carried out to investigate the formation and migration of native defects in LiNH(2)BH(3). The structural properties and formation energies of H, Li, N and B related defects in various charge states were examined. Our analysis showed that the dominant atomic H defects are positively and negatively charged H interstitial (I(H)(...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2006
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.74.195128