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Ab initio calculations of the thermodynamic properties of LiF crystal

✍ Scribed by Smirnov, N. A.

Book ID: 120321316
Publisher: The American Physical Society
Year: 2011
Tongue: English
Weight: 381 KB
Volume: 83
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.83.014109

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Ab initio calculations were performed for the first two 'C+ states of LiF usL~g an ST0 bask. By means of a suitable combination of orbitnls of the SCF solutiors for the two configurations, a Cl calculation could be set up, that simulates a 2 X2 nozartl~o~or~al C1 foe the two configurations. In this