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Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide

โœ Scribed by Orlando, R.; Pisani, C.; Roetti, C.; Stefanovich, E.


Book ID
125452874
Publisher
The American Physical Society
Year
1992
Tongue
English
Weight
550 KB
Volume
45
Category
Article
ISSN
1098-0121

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An ab initio Hartreeโ€”Fock study of silve
โœ E. Aprร ; E. Stefanovich; R. Dovesi; C. Roetti ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 607 KB

The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo