First-principles study of disordering tendencies in Gd2B2O7 (B= Ti, Sn, Zr) compounds

doi:10.1088/1674-1056/19/12/127101

Abstract This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd₂B₂O₇ (B= Ti, Sn, Zr) to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ''resistance'' for a different pyrochlore family.

Keywords: pyrochlores density functional theory disordering tendency electronic properties

Received: 09 May 2010
Revised: 07 July 2010
Accepted manuscript online:

PACS:	61.72.J-	(Point defects and defect clusters)
	61.80.Jh	(Ion radiation effects)
	61.82.Ms	(Insulators)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.Ps	(Other inorganic compounds)

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Chen Zhong-Jun(陈中钧), and Tian Dong-Bin(田东斌) First-principles study of disordering tendencies in Gd₂B₂O₇ (B= Ti, Sn, Zr) compounds 2010 Chin. Phys. B 19 127101

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First-principles study of disordering tendencies in Gd2B2O7 (B= Ti, Sn, Zr) compounds

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First-principles study of disordering tendencies in Gd₂B₂O₇ (B= Ti, Sn, Zr) compounds