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First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
(American Chemical Society, 2011-03-31)
We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable ...
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
(The Owner Societies, 2011-02-21)
As a starting point for our calculation of 3-methyl-4-phenyl-5-(2-pyridyl)- 1,2,4-triazole we used the XRD data obtained by C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, Z. Chen, J. Chem. Crystallogr., 2009 ...
Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N
(American Chemical Society, 2011-04-07)
The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt2Mo3N and Pd 2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic ...