Kwon Group, Physics, Kyung Hee University

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lab:research:tmdichal-01 [2014/11/20 21:37]
ykkwon [Single-layer MX2]
lab:research:tmdichal-01 [2014/12/31 15:34] (current)
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 ==== Single-layer MX$_2$ ==== ==== Single-layer MX$_2$ ====
-Single-layer MX$_2$ ​blah blah...+We investigate the structural, electronic properties of MX$_2$.  
 +(M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W) (X=S, Se) and their phase  
 +transition. We calculate the relative stability of two phase  
 +structures (octahedral-T and trigonal-H) determined by considering  
 +relative positions of X. We find interesting phase existence for  
 +the each group in the periodic table. The stable phase structure  
 +of IV-group (Ti, Zr, Hf) is octahedral, while VI-group (Cr, Mo, W)  
 +is trigonal, and V-group (V, Nb, Ta) is possible two phase structures.  
 +Two phase structures of MX$_2$ ​have a same total energy at the same  
 +lattice constant near the each most stable lattice constant.  
 +From these results, we also study activation energy barriers  
 +at the various lattice constants such as from stable T phase to H phase,  
 +same total energy, and from stable H to TInterestingly  
 +we find that the activation energy barrier is small at the small and  
 +large lattice constants for the stable lattice constants 
 +It means that the phase transition occurs by compressive and tensile strains
lab/research/tmdichal-01.txt · Last modified: 2014/12/31 15:34 by seoung-hun_kang