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Electronic structure and total energy calculations for transition metal hydrides

โœ Scribed by Alfred C. Switendick

Book ID
116016321
Publisher
Elsevier Science
Year
1987
Weight
644 KB
Volume
130
Category
Article
ISSN
0022-5088

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Electronic structure calculations for two-dimensional transition metal oxides
โœ Kimichika Fukushima; Hirohiko Adachi ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 598 KB

Electronic states of oxides including 3d, 4d and 5d transition metals with metal ion d t configuration were calculated using the spin-polarized DV-Xa method. Artificial model clusters adopted were MO6 octahedra, MO5 pyramids and square planar MO4 (M=transition metal). For the undistorted octahedron,