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Electronic structure and co-ordination geometry of Pr3+-doped rare earth trichlorides

✍ Scribed by W. Urland


Book ID
116017096
Publisher
Elsevier Science
Year
1989
Weight
367 KB
Volume
148
Category
Article
ISSN
0022-5088

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## Abstract The electronic structure, chemical bonding, geometry, and effects produced by Sr‐doping in CaCO~3~ have been studied on the basis of density‐functional theory using the VASP simulation package and molecular‐orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate struc