Ab-initio calibration of the empirical pseudopotential method for strained silicon

Author(s):  
Frederik Ole Heinz ◽  
Lee Smith
2006 ◽  
Vol 20 (07) ◽  
pp. 343-351 ◽  
Author(s):  
TAO WANG ◽  
JI-AN CHEN ◽  
XING LING ◽  
YONG-BING DAI ◽  
QING-YUAN DAI

The letter casts some light on the structural, elastic and electronic properties of C49- and C54-TiSi 2, using an ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). An intrinsic advantage in the growth stage for C49 phase might explain its kinetically favored phenomena in a solid-state reaction.


2014 ◽  
Vol 2 (3) ◽  
pp. 58-72
Author(s):  
Pierre Ziade ◽  
Christophe Palermo ◽  
Antonio Khoury ◽  
Roland Habchi ◽  
Myriam Rahal ◽  
...  

2008 ◽  
Vol 8 (9) ◽  
pp. 4565-4568
Author(s):  
Young-Kyu Kim ◽  
Bum-Goo Cho ◽  
Soon-Yeol Park ◽  
Taeyoung Won

In this paper, we present our ab-initio study on energy configurations, minimum energy path (MEP), and migration energy for neutral indium diffusion in a uniaxial and biaxial tensile strained {100} silicon layer. Our ab-initio calculation of the electronic structure allowed us to figure out transient atomistic configurations during the indium diffusion in strained silicon. We found that the lowest-energy structure (Ins – SiiTd) consists of indium sitting on a substitutional site while stabilizing a silicon self-interstitial in a nearby tetrahedral position. Our ab-initio calculation implied that the next lowest energy structure is IniTd, the interstitial indium at the tetrahedral position. We employed the nudged elastic band (NEB) method for estimating the MEP between the two structures. The NEB method allowed us to find that that diffusion pathway of neutral indium is kept unchanged in strained silicon while the migration energy of indium fluctuates in strained silicon.


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