First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter

The electronic structure and properties of cerium oxides (CeO2 and Ce2O3) have been studied in the framework of the LDA+U and GGA(PW91)+U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of CeO2 and Ce2O3. For CeO2, the LDA+U results are in better agreement with experiment than the GGA+U results whereas for the computationally more demanding Ce2O3 both approaches give comparable accuracy. Furthermore, as expected, Ce2O3 is much more sensitive to the choice of the U value. Generally, the PW91 functional provides an optimal agreement with experiment at lower U energies than LDA does. In order to achieve a balanced description of both kinds of materials, and also of nonstoichiometric CeO2¿x phases, an appropriate choice of U is suggested for LDA+U and GGA+U schemes. Nevertheless, an optimum value appears to be property dependent, especially for Ce2O3. Optimum U values are found to be, in general, larger than values determined previously in a self-consistent way.

Forms of Nitrogen (NO 3 - -N; NO 2 - -N and NH 2 CONH 2 -N) and their relations to A.O.U. in the Indian coastal waters of Arabian Sea

The distribution of three important dissolved forms of nitrogen, viz. nitrate, nitrite and urea in the surface and bottom water samples collected from 27 selected hydrographic profiles, in the Arabian Sea, along the west coast of India is described. Of the three forms, nitrate concentrations were the highest and comparatively higher concentrations were observed in the bottom water. Decomposition of organic matter resulting in the release of the thermodynamically stable nitrogen species, i.e. nitrate, may be the major factor resulting in higher nitrate concentrations at these depths, where the water is also characterized by low values of dissolved oxygen and temperature. The significant positive correlation between A.O.U. and nitrate of the bottom water samples emphasizes the role of oxidative decomposition of organic matter which plays an active role in reducing the oxygen concentrations below the theoretical values since at this depth ( 200 m) the net production is taken to be zero. This is also evidenced by the negative correlation of nitrate with dissolved oxygen and temperature, for the bottom samples

INFLUENCE OF EXEfSTENTIA‘%U'SM ON MODERN HINDI NOVEL

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