LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect

• Ab initio LDF theory has been used to study the structure of the hydrogarnet defect in α-quartz. The predicted structure is in good agreement with the available sexperimental data. The techniques employed also yield a good model for the structure of α-quartz, giving an average Si-O bond length of 1.62 Å and average Si-O-Si angle of 142°.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

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Scientific Computing

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