Density functional theory study of high-pressure effect on crystalline 4,4′,6,6′-tetra(azido)hydrazo-1,3,5-triazine

2012 ◽  
Vol 33 (22) ◽  
pp. 1820-1830 ◽  
Author(s):  
Fang Wang ◽  
Hong-Chen Du ◽  
Hui Liu ◽  
Xue-Dong Gong
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Pressure Effect ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
High Pressure Effect

ELECTRONIC PROPERTIES OF HgTe WITHIN DIFFERENT STRUCTURES

2013 ◽  
Vol 27 (18) ◽  
pp. 1350086
Author(s):  
HUXIAN ZHAO ◽  
XIAOSHUANG CHEN ◽  
JIANPING LU ◽  
WEI LU
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Band Gap ◽  
Local Structure ◽  
Density Functional ◽  
Bond Angle ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Role Change ◽  
Bcc Structure

We present the results of a density functional theory study of high-pressure structures of HgTe up to bcc structure, which is the highest-pressure structure that has been fully characterized in experiments in the compounds. We investigated the different structures of HgTe and studied the semimetal → semiconductor → conductor transition in detail. We found, in the mechanism for the semimetal → semiconductor transition, the local structure plays a very important role. Change in local structure leads to the change in hybridization of bonding, sp3 →sp3d2 and led to the change from semiconductor to conductor. In addition, we focused on the special transition of semimetal → semiconductor. The tiny change of bond angle reduces the p–d repulsion interaction in the compound and a band gap is open up, which indicates the semiconductor property.

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