Ab initio calculations of electronic structures of SrMoO@@d4@ crystals containing F and F@@u+@ color centers

The electronic structures of SrMoO@@d4@ crystals containing F and F@@u+@ color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational (DV-Xa) method. From the calculation, i...

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Veröffentlicht in:	Current applied physics 2009-11, Vol.9 (6), p.1237-1240
Hauptverfasser:	Yin, Jigang, Zhang, Qiren, Liu, Tingyu, guo, Xiaofeng, Song, Min, Wang, Xien, Zhang, Haiyan
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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