The physical trend of group-I/tellurides is unexpected and contrary to the conventional wisdom. The present firstprinciples calculations give fundamental insights into the extent to which group-Ⅱ telluride compounds ...The physical trend of group-I/tellurides is unexpected and contrary to the conventional wisdom. The present firstprinciples 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.展开更多
基金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)the Fundamental Research Funds for the Central Universities of South China University of Technology (Grant No. 2009ZM0022)
文摘The physical trend of group-I/tellurides is unexpected and contrary to the conventional wisdom. The present firstprinciples 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.
