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Electronic structure and magnetism of EuX (X = O, S, Se and Te): A first-principles investigation

โœ Scribed by Shi, S. Q.; Ouyang, C. Y.; Fang, Q.; Shen, J. Q.; Tang, W. H.; Li, C. R.


Book ID
119945494
Publisher
EDP Sciences
Year
2008
Tongue
English
Weight
467 KB
Volume
83
Category
Article
ISSN
0295-5075

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The electronic structure of X3, X = O, S
โœ Harold Basch ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 527 KB

The electronic and geometrical structural properties of the group VIA trimers, Os, S,, Se3 and Tel in their ground and lowestenergy anion states have been calculated using an ab initio complete active space (CAS) MCSCF method with a double-zeta+polarization Gaussian basis set. Compact effective pote