Abnormal physics of group-II telluride system: valence contribution of d electrons

doi:10.1088/1674-1056/20/4/043103

Abstract The physical trend of group-II tellurides is unexpected and contrary to the conventional wisdom. The present first-principles calculations give fundamental insights into the extent to which group-II telluride compounds present special properties upon mixing the d valence character. Our results provide explanations for the unexpected experimental observations based on the abnormal binding ordering of metal d electrons and their strong perturbation to the band edge states. The insights into the binary tellurides are useful for the study and control of the structural and chemical perturbation in their ternary alloys and heterostructures.

Keywords: group-II tellurides first-principles calculations electronic property tendency delocalized metal d states

Received: 17 October 2010
Revised: 11 November 2010
Accepted manuscript online:

PACS:	31.15.E-
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	81.05.Dz	(II-VI semiconductors)
	71.23.An	(Theories and models; localized states)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10847111 and 61006091), the Startup Project for Ph. D. of Guangdong University of Technology (Grant No. 083034), and the Fundamental Research Funds for the Central Universities of South China University of Technology (Grant No. 2009ZM0022).

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Duan He(段鹤), Dong You-Zhong(董有忠), Huang Yan(黄燕), and Chen Xiao-Shuang(陈效双) Abnormal physics of group-II telluride system: valence contribution of d electrons 2011 Chin. Phys. B 20 043103

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