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Electronic structure and electric field gradient calculations of Al2SiO5polymorphs

โœ Scribed by M. Iglesias; K. Schwarz; P. Blaha; D. Baldomir


Publisher
Springer-Verlag
Year
2001
Tongue
English
Weight
199 KB
Volume
28
Category
Article
ISSN
0342-1791

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Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, 0, Al, S, and C1 were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbita