Momentum densities, Compton profiles, and B functions for the alkaline earth oxides
نویسندگان
چکیده
منابع مشابه
Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.
A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt,...
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The heat capacities of MgO, CaO, SrO and BaO, reported in part I have been analysed in terms of the frequency spectrum of the lattice with the assumption that the effect of anharmonicity of the lattice may be neglected for T (@D / 3 ) . Following the usual procedure the n-th moments of the frequency spectrum with n = — 3, —2, — 1, 0, 1 to 6 were calculated from the experimental data. From the l...
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15 صفحه اولNon – Nominal Value of the Dynamical Effective Charge in Alkaline – Earth Oxides
We calculate ab–initio the electronic states and the Born dynamical charge Z of the alkaline–earth oxides in the local–density approximation. We investigate the trend of increasing Z values through the series, using band–by–band decompositions and computational experiments performed on fake materials with artificially–modified covalence. The deviations of Z from the nominal value 2 are due to t...
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P. E. Mijnarends,1,2 S. Kaprzyk,1,3 B. Barbiellini,1 Yinwan Li,4,5 J. F. Mitchell,5 P. A. Montano,4,6 and A. Bansil1 1Physics Department, Northeastern University, Boston, Massachusetts 02115, USA 2Department of Radiation, Radionuclides & Reactors, Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands 3Academy of Mining and Metallurgy AGH, 30059 Krakow, Poland 4Depa...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1989
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v89-292